Medaković, Vesna

Link to this page

Authority KeyName Variants
orcid::0000-0001-9022-3168
  • Medaković, Vesna (29)
Projects

Author's Bibliography

Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736

Milovanović, Milan M.; Andrić, Jelena M.; Medaković, Vesna; Đukić, Jean-Pierre; Zarić, Snežana D.

(Int Union Crystallography, Chester, 2018)

TY  - DATA
AU  - Milovanović, Milan M.
AU  - Andrić, Jelena M.
AU  - Medaković, Vesna
AU  - Đukić, Jean-Pierre
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3232
PB  - Int Union Crystallography, Chester
T2  - ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
T1  - Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3232
ER  - 
@misc{
author = "Milovanović, Milan M. and Andrić, Jelena M. and Medaković, Vesna and Đukić, Jean-Pierre and Zarić, Snežana D.",
year = "2018",
publisher = "Int Union Crystallography, Chester",
journal = "ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS",
title = "Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3232"
}
Milovanović, M. M., Andrić, J. M., Medaković, V., Đukić, J.,& Zarić, S. D.. (2018). Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Int Union Crystallography, Chester..
https://hdl.handle.net/21.15107/rcub_cherry_3232
Milovanović MM, Andrić JM, Medaković V, Đukić J, Zarić SD. Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3232 .
Milovanović, Milan M., Andrić, Jelena M., Medaković, Vesna, Đukić, Jean-Pierre, Zarić, Snežana D., "Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736" in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3232 .

Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database

Milovanović, Milan M.; Andrić, Jelena M.; Medaković, Vesna; Đukić, Jean-Pierre; Zarić, Snežana D.

(Int Union Crystallography, Chester, 2018)

TY  - JOUR
AU  - Milovanović, Milan M.
AU  - Andrić, Jelena M.
AU  - Medaković, Vesna
AU  - Đukić, Jean-Pierre
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2157
AB  - The interactions between phosphines and boranes in crystal structures have been investigated by analyzing data from the Cambridge Structural Database (CSD). The interactions between phosphines and boranes were classified into three types; two types depend on groups on the boron atom, whereas the third one involves frustrated Lewis pairs (FLPs). The data enabled geometric parameters in structures to be compared with phosphine-borane FLPs with classical Lewis pairs. Most of the crystal structures (78.1%) contain BH3 as the borane group. In these systems, the boron-phosphorus distance is shorter than systems where the boron atom is surrounded by groups other than hydrogen atoms. The analysis of the CSD data has shown that FLPs have a tendency for the longest boron-phosphorus distance among all phosphine-borane pairs, as well as different other geometrical parameters. The results show that most of the frustrated phosphine-borane pairs found in crystal structures are bridged ones. The minority of non-bridged FLP structures contain, beside phosphorus and boron atoms, other heteroatoms (O, N, S for instance).
PB  - Int Union Crystallography, Chester
T2  - ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
T1  - Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database
VL  - 74
SP  - 255
EP  - 263
DO  - 10.1107/S2052520618003736
UR  - Kon_3488
ER  - 
@article{
author = "Milovanović, Milan M. and Andrić, Jelena M. and Medaković, Vesna and Đukić, Jean-Pierre and Zarić, Snežana D.",
year = "2018",
abstract = "The interactions between phosphines and boranes in crystal structures have been investigated by analyzing data from the Cambridge Structural Database (CSD). The interactions between phosphines and boranes were classified into three types; two types depend on groups on the boron atom, whereas the third one involves frustrated Lewis pairs (FLPs). The data enabled geometric parameters in structures to be compared with phosphine-borane FLPs with classical Lewis pairs. Most of the crystal structures (78.1%) contain BH3 as the borane group. In these systems, the boron-phosphorus distance is shorter than systems where the boron atom is surrounded by groups other than hydrogen atoms. The analysis of the CSD data has shown that FLPs have a tendency for the longest boron-phosphorus distance among all phosphine-borane pairs, as well as different other geometrical parameters. The results show that most of the frustrated phosphine-borane pairs found in crystal structures are bridged ones. The minority of non-bridged FLP structures contain, beside phosphorus and boron atoms, other heteroatoms (O, N, S for instance).",
publisher = "Int Union Crystallography, Chester",
journal = "ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS",
title = "Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database",
volume = "74",
pages = "255-263",
doi = "10.1107/S2052520618003736",
url = "Kon_3488"
}
Milovanović, M. M., Andrić, J. M., Medaković, V., Đukić, J.,& Zarić, S. D.. (2018). Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Int Union Crystallography, Chester., 74, 255-263.
https://doi.org/10.1107/S2052520618003736
Kon_3488
Milovanović MM, Andrić JM, Medaković V, Đukić J, Zarić SD. Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS. 2018;74:255-263.
doi:10.1107/S2052520618003736
Kon_3488 .
Milovanović, Milan M., Andrić, Jelena M., Medaković, Vesna, Đukić, Jean-Pierre, Zarić, Snežana D., "Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database" in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 74 (2018):255-263,
https://doi.org/10.1107/S2052520618003736 .,
Kon_3488 .
1
4
4
4

Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736

Milovanović, Milan M.; Andrić, Jelena M.; Medaković, Vesna; Đukić, Jean-Pierre; Zarić, Snežana D.

(Int Union Crystallography, Chester, 2018)

TY  - DATA
AU  - Milovanović, Milan M.
AU  - Andrić, Jelena M.
AU  - Medaković, Vesna
AU  - Đukić, Jean-Pierre
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2936
PB  - Int Union Crystallography, Chester
T2  - ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
T1  - Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736
DO  - 10.1107/S2052520618003736
UR  - Kon_3488
ER  - 
@misc{
author = "Milovanović, Milan M. and Andrić, Jelena M. and Medaković, Vesna and Đukić, Jean-Pierre and Zarić, Snežana D.",
year = "2018",
publisher = "Int Union Crystallography, Chester",
journal = "ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS",
title = "Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736",
doi = "10.1107/S2052520618003736",
url = "Kon_3488"
}
Milovanović, M. M., Andrić, J. M., Medaković, V., Đukić, J.,& Zarić, S. D.. (2018). Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Int Union Crystallography, Chester..
https://doi.org/10.1107/S2052520618003736
Kon_3488
Milovanović MM, Andrić JM, Medaković V, Đukić J, Zarić SD. Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS. 2018;.
doi:10.1107/S2052520618003736
Kon_3488 .
Milovanović, Milan M., Andrić, Jelena M., Medaković, Vesna, Đukić, Jean-Pierre, Zarić, Snežana D., "Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736" in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2018),
https://doi.org/10.1107/S2052520618003736 .,
Kon_3488 .
1
4
4
4

Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)

Malenov, Dušan P.; Janjić, Goran V.; Medaković, Vesna; Hall, Michael B.; Zarić, Snežana D.

(Elsevier Science Sa, Lausanne, 2018)

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2230
PB  - Elsevier Science Sa, Lausanne
T2  - Coordination Chemistry Reviews
T1  - Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)
VL  - 376
SP  - 590
EP  - 590
DO  - 10.1016/j.ccr.2018.06.009
UR  - Kon_3561
ER  - 
@article{
author = "Malenov, Dušan P. and Janjić, Goran V. and Medaković, Vesna and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Coordination Chemistry Reviews",
title = "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)",
volume = "376",
pages = "590-590",
doi = "10.1016/j.ccr.2018.06.009",
url = "Kon_3561"
}
Malenov, D. P., Janjić, G. V., Medaković, V., Hall, M. B.,& Zarić, S. D.. (2018). Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). in Coordination Chemistry Reviews
Elsevier Science Sa, Lausanne., 376, 590-590.
https://doi.org/10.1016/j.ccr.2018.06.009
Kon_3561
Malenov DP, Janjić GV, Medaković V, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). in Coordination Chemistry Reviews. 2018;376:590-590.
doi:10.1016/j.ccr.2018.06.009
Kon_3561 .
Malenov, Dušan P., Janjić, Goran V., Medaković, Vesna, Hall, Michael B., Zarić, Snežana D., "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)" in Coordination Chemistry Reviews, 376 (2018):590-590,
https://doi.org/10.1016/j.ccr.2018.06.009 .,
Kon_3561 .
1
8

Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes

Malenov, Dušan P.; Janjić, Goran V.; Medaković, Vesna; Hall, Michael B.; Zarić, Snežana D.

(Elsevier Science Sa, Lausanne, 2017)

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2470
AB  - Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering. (C) 2017 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Sa, Lausanne
T2  - Coordination Chemistry Reviews
T1  - Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes
VL  - 345
SP  - 318
EP  - 341
DO  - 10.1016/j.ccr.2016.12.020
UR  - Kon_3286
ER  - 
@article{
author = "Malenov, Dušan P. and Janjić, Goran V. and Medaković, Vesna and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
abstract = "Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering. (C) 2017 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Coordination Chemistry Reviews",
title = "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes",
volume = "345",
pages = "318-341",
doi = "10.1016/j.ccr.2016.12.020",
url = "Kon_3286"
}
Malenov, D. P., Janjić, G. V., Medaković, V., Hall, M. B.,& Zarić, S. D.. (2017). Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews
Elsevier Science Sa, Lausanne., 345, 318-341.
https://doi.org/10.1016/j.ccr.2016.12.020
Kon_3286
Malenov DP, Janjić GV, Medaković V, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews. 2017;345:318-341.
doi:10.1016/j.ccr.2016.12.020
Kon_3286 .
Malenov, Dušan P., Janjić, Goran V., Medaković, Vesna, Hall, Michael B., Zarić, Snežana D., "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes" in Coordination Chemistry Reviews, 345 (2017):318-341,
https://doi.org/10.1016/j.ccr.2016.12.020 .,
Kon_3286 .
1
72
72
72

Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543

Dragelj, Jovan Lj.; Stanković, Ivana M.; Božinovski, Dragana M.; Meyer, Tim; Veljković, Dušan Ž.; Medaković, Vesna; Knapp, Ernst-Walter; Zarić, Snežana D.

(Amer Chemical Soc, Washington, 2016)

TY  - DATA
AU  - Dragelj, Jovan Lj.
AU  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Meyer, Tim
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Knapp, Ernst-Walter
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3393
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3393
UR  - Kon_3029
ER  - 
@misc{
author = "Dragelj, Jovan Lj. and Stanković, Ivana M. and Božinovski, Dragana M. and Meyer, Tim and Veljković, Dušan Ž. and Medaković, Vesna and Knapp, Ernst-Walter and Zarić, Snežana D.",
year = "2016",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3393, Kon_3029"
}
Dragelj, J. Lj., Stanković, I. M., Božinovski, D. M., Meyer, T., Veljković, D. Ž., Medaković, V., Knapp, E.,& Zarić, S. D.. (2016). Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543. in Crystal Growth and Design
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3393
Dragelj JL, Stanković IM, Božinovski DM, Meyer T, Veljković DŽ, Medaković V, Knapp E, Zarić SD. Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543. in Crystal Growth and Design. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3393 .
Dragelj, Jovan Lj., Stanković, Ivana M., Božinovski, Dragana M., Meyer, Tim, Veljković, Dušan Ž., Medaković, Vesna, Knapp, Ernst-Walter, Zarić, Snežana D., "Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543" in Crystal Growth and Design (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3393 .

C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study

Dragelj, Jovan Lj.; Stanković, Ivana M.; Božinovski, Dragana M.; Meyer, Tim; Veljković, Dušan Ž.; Medaković, Vesna; Knapp, Ernst-Walter; Zarić, Snežana D.

(Amer Chemical Soc, Washington, 2016)

TY  - JOUR
AU  - Dragelj, Jovan Lj.
AU  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Meyer, Tim
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Knapp, Ernst-Walter
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1910
AB  - C-H/O interactions of aromatic C-H donors within proteins have been studied by analyzing the data in the Protein Data Bank (PDB). The C-H/O interactions were studied between aromatic donors; phenylalanine, tyrosine, and tryptophan and the acceptors; alcohol, backbone amide, and side-chain amide groups. The analysis of the C-H-O angle indicates that protein C-H donors do not show a preference for linear contacts. Although there is no tendency for linear C-H/O interactions, there are only around 3% of bifurcated C-H/O interactions. Furthermore, the analyses of the C-H/O interactions indicate an influence of simultaneous classical hydrogen bonds, especially for the tyrosine systems. The calculated electrostatic potential maps for model systems can explain the results of the crystallographic analysis. These results can be important for recognizing the C-H/O interaction of aromatic rings in the crystal structures of proteic systems.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study
VL  - 16
IS  - 4
SP  - 1948
EP  - 1957
DO  - 10.1021/acs.cgd.5b01543
UR  - Kon_3029
ER  - 
@article{
author = "Dragelj, Jovan Lj. and Stanković, Ivana M. and Božinovski, Dragana M. and Meyer, Tim and Veljković, Dušan Ž. and Medaković, Vesna and Knapp, Ernst-Walter and Zarić, Snežana D.",
year = "2016",
abstract = "C-H/O interactions of aromatic C-H donors within proteins have been studied by analyzing the data in the Protein Data Bank (PDB). The C-H/O interactions were studied between aromatic donors; phenylalanine, tyrosine, and tryptophan and the acceptors; alcohol, backbone amide, and side-chain amide groups. The analysis of the C-H-O angle indicates that protein C-H donors do not show a preference for linear contacts. Although there is no tendency for linear C-H/O interactions, there are only around 3% of bifurcated C-H/O interactions. Furthermore, the analyses of the C-H/O interactions indicate an influence of simultaneous classical hydrogen bonds, especially for the tyrosine systems. The calculated electrostatic potential maps for model systems can explain the results of the crystallographic analysis. These results can be important for recognizing the C-H/O interaction of aromatic rings in the crystal structures of proteic systems.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study",
volume = "16",
number = "4",
pages = "1948-1957",
doi = "10.1021/acs.cgd.5b01543",
url = "Kon_3029"
}
Dragelj, J. Lj., Stanković, I. M., Božinovski, D. M., Meyer, T., Veljković, D. Ž., Medaković, V., Knapp, E.,& Zarić, S. D.. (2016). C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. in Crystal Growth and Design
Amer Chemical Soc, Washington., 16(4), 1948-1957.
https://doi.org/10.1021/acs.cgd.5b01543
Kon_3029
Dragelj JL, Stanković IM, Božinovski DM, Meyer T, Veljković DŽ, Medaković V, Knapp E, Zarić SD. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. in Crystal Growth and Design. 2016;16(4):1948-1957.
doi:10.1021/acs.cgd.5b01543
Kon_3029 .
Dragelj, Jovan Lj., Stanković, Ivana M., Božinovski, Dragana M., Meyer, Tim, Veljković, Dušan Ž., Medaković, Vesna, Knapp, Ernst-Walter, Zarić, Snežana D., "C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study" in Crystal Growth and Design, 16, no. 4 (2016):1948-1957,
https://doi.org/10.1021/acs.cgd.5b01543 .,
Kon_3029 .
1
16
16
14

Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer

Ninković, Dragan; Vojislavljević-Vasilev, Dubravka; Medaković, Vesna; Hall, Michael B.; Brothers, E. N.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2016)

TY  - JOUR
AU  - Ninković, Dragan
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Brothers, E. N.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2328
AB  - Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
VL  - 18
IS  - 37
SP  - 25791
EP  - 25795
DO  - 10.1039/c6cp03734h
UR  - Kon_3144
ER  - 
@article{
author = "Ninković, Dragan and Vojislavljević-Vasilev, Dubravka and Medaković, Vesna and Hall, Michael B. and Brothers, E. N. and Zarić, Snežana D.",
year = "2016",
abstract = "Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer",
volume = "18",
number = "37",
pages = "25791-25795",
doi = "10.1039/c6cp03734h",
url = "Kon_3144"
}
Ninković, D., Vojislavljević-Vasilev, D., Medaković, V., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2016). Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(37), 25791-25795.
https://doi.org/10.1039/c6cp03734h
Kon_3144
Ninković D, Vojislavljević-Vasilev D, Medaković V, Hall MB, Brothers EN, Zarić SD. Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics. 2016;18(37):25791-25795.
doi:10.1039/c6cp03734h
Kon_3144 .
Ninković, Dragan, Vojislavljević-Vasilev, Dubravka, Medaković, Vesna, Hall, Michael B., Brothers, E. N., Zarić, Snežana D., "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer" in Physical Chemistry Chemical Physics, 18, no. 37 (2016):25791-25795,
https://doi.org/10.1039/c6cp03734h .,
Kon_3144 .
35
31
32

Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer

Ninković, Dragan; Vojislavljević-Vasilev, Dubravka; Medaković, Vesna; Hall, Michael B.; Brothers, E. N.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2016)

TY  - JOUR
AU  - Ninković, Dragan
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Brothers, E. N.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3324
AB  - Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
VL  - 18
IS  - 37
SP  - 25791
EP  - 25795
DO  - 10.1039/c6cp03734h
UR  - Kon_3144
ER  - 
@article{
author = "Ninković, Dragan and Vojislavljević-Vasilev, Dubravka and Medaković, Vesna and Hall, Michael B. and Brothers, E. N. and Zarić, Snežana D.",
year = "2016",
abstract = "Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer",
volume = "18",
number = "37",
pages = "25791-25795",
doi = "10.1039/c6cp03734h",
url = "Kon_3144"
}
Ninković, D., Vojislavljević-Vasilev, D., Medaković, V., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2016). Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(37), 25791-25795.
https://doi.org/10.1039/c6cp03734h
Kon_3144
Ninković D, Vojislavljević-Vasilev D, Medaković V, Hall MB, Brothers EN, Zarić SD. Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics. 2016;18(37):25791-25795.
doi:10.1039/c6cp03734h
Kon_3144 .
Ninković, Dragan, Vojislavljević-Vasilev, Dubravka, Medaković, Vesna, Hall, Michael B., Brothers, E. N., Zarić, Snežana D., "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer" in Physical Chemistry Chemical Physics, 18, no. 37 (2016):25791-25795,
https://doi.org/10.1039/c6cp03734h .,
Kon_3144 .
35
31
32

Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h

Ninković, Dragan; Vojislavljević-Vasilev, Dubravka; Medaković, Vesna; Hall, Michael B.; Brothers, E. N.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2016)

TY  - DATA
AU  - Ninković, Dragan
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Brothers, E. N.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3326
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3326
ER  - 
@misc{
author = "Ninković, Dragan and Vojislavljević-Vasilev, Dubravka and Medaković, Vesna and Hall, Michael B. and Brothers, E. N. and Zarić, Snežana D.",
year = "2016",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3326"
}
Ninković, D., Vojislavljević-Vasilev, D., Medaković, V., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2016). Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3326
Ninković D, Vojislavljević-Vasilev D, Medaković V, Hall MB, Brothers EN, Zarić SD. Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h. in Physical Chemistry Chemical Physics. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3326 .
Ninković, Dragan, Vojislavljević-Vasilev, Dubravka, Medaković, Vesna, Hall, Michael B., Brothers, E. N., Zarić, Snežana D., "Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h" in Physical Chemistry Chemical Physics (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3326 .

Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783

Mitoraj, Mariusz P.; Janjić, Goran V.; Medaković, Vesna; Veljković, Dušan Ž.; Michalak, Artur; Zarić, Snežana D.; Milčić, Miloš K.

(Wiley, Hoboken, 2015)

TY  - DATA
AU  - Mitoraj, Mariusz P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Michalak, Artur
AU  - Zarić, Snežana D.
AU  - Milčić, Miloš K.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3387
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3387
ER  - 
@misc{
author = "Mitoraj, Mariusz P. and Janjić, Goran V. and Medaković, Vesna and Veljković, Dušan Ž. and Michalak, Artur and Zarić, Snežana D. and Milčić, Miloš K.",
year = "2015",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3387"
}
Mitoraj, M. P., Janjić, G. V., Medaković, V., Veljković, D. Ž., Michalak, A., Zarić, S. D.,& Milčić, M. K.. (2015). Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783. in Journal of Computational Chemistry
Wiley, Hoboken..
https://hdl.handle.net/21.15107/rcub_cherry_3387
Mitoraj MP, Janjić GV, Medaković V, Veljković DŽ, Michalak A, Zarić SD, Milčić MK. Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783. in Journal of Computational Chemistry. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3387 .
Mitoraj, Mariusz P., Janjić, Goran V., Medaković, Vesna, Veljković, Dušan Ž., Michalak, Artur, Zarić, Snežana D., Milčić, Miloš K., "Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783" in Journal of Computational Chemistry (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3387 .

Nature of the Water/Aromatic Parallel Alignment Interactions

Mitoraj, Mariusz P.; Janjić, Goran V.; Medaković, Vesna; Veljković, Dušan Ž.; Michalak, Artur; Zarić, Snežana D.; Milčić, Miloš K.

(Wiley, Hoboken, 2015)

TY  - JOUR
AU  - Mitoraj, Mariusz P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Michalak, Artur
AU  - Zarić, Snežana D.
AU  - Milčić, Miloš K.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1892
AB  - The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Nature of the Water/Aromatic Parallel Alignment Interactions
VL  - 36
IS  - 3
SP  - 171
EP  - 180
DO  - 10.1002/jcc.23783
UR  - Kon_2775
ER  - 
@article{
author = "Mitoraj, Mariusz P. and Janjić, Goran V. and Medaković, Vesna and Veljković, Dušan Ž. and Michalak, Artur and Zarić, Snežana D. and Milčić, Miloš K.",
year = "2015",
abstract = "The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Nature of the Water/Aromatic Parallel Alignment Interactions",
volume = "36",
number = "3",
pages = "171-180",
doi = "10.1002/jcc.23783",
url = "Kon_2775"
}
Mitoraj, M. P., Janjić, G. V., Medaković, V., Veljković, D. Ž., Michalak, A., Zarić, S. D.,& Milčić, M. K.. (2015). Nature of the Water/Aromatic Parallel Alignment Interactions. in Journal of Computational Chemistry
Wiley, Hoboken., 36(3), 171-180.
https://doi.org/10.1002/jcc.23783
Kon_2775
Mitoraj MP, Janjić GV, Medaković V, Veljković DŽ, Michalak A, Zarić SD, Milčić MK. Nature of the Water/Aromatic Parallel Alignment Interactions. in Journal of Computational Chemistry. 2015;36(3):171-180.
doi:10.1002/jcc.23783
Kon_2775 .
Mitoraj, Mariusz P., Janjić, Goran V., Medaković, Vesna, Veljković, Dušan Ž., Michalak, Artur, Zarić, Snežana D., Milčić, Miloš K., "Nature of the Water/Aromatic Parallel Alignment Interactions" in Journal of Computational Chemistry, 36, no. 3 (2015):171-180,
https://doi.org/10.1002/jcc.23783 .,
Kon_2775 .
9
9
10

Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c

Veljković, Dušan Ž.; Medaković, Vesna; Andrić, Jelena M.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2014)

TY  - DATA
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Andrić, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3684
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3684
ER  - 
@misc{
author = "Veljković, Dušan Ž. and Medaković, Vesna and Andrić, Jelena M. and Zarić, Snežana D.",
year = "2014",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3684"
}
Veljković, D. Ž., Medaković, V., Andrić, J. M.,& Zarić, S. D.. (2014). Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c. in CrystEngComm
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3684
Veljković DŽ, Medaković V, Andrić JM, Zarić SD. Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c. in CrystEngComm. 2014;.
https://hdl.handle.net/21.15107/rcub_cherry_3684 .
Veljković, Dušan Ž., Medaković, Vesna, Andrić, Jelena M., Zarić, Snežana D., "Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c" in CrystEngComm (2014),
https://hdl.handle.net/21.15107/rcub_cherry_3684 .

C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study

Veljković, Dušan Ž.; Medaković, Vesna; Andrić, Jelena M.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2014)

TY  - JOUR
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Andrić, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1868
AB  - The C-H/O interactions of nucleic bases with a water molecule were studied by analyzing data in the Cambridge Structural Database (CSD) and by ab initio calculations. The analysis of the C-H/O interactions in the crystal structures from the CSD indicates that nucleic base-water C-H/O interactions do not show preference for linear contacts. The results of the ab initio calculations are in accord with the CSD data and show that the bifurcated C-H/N-H interactions are stronger than linear interactions for all nucleic bases. The bifurcated C-H/N-H interactions are also stronger than the bifurcated C-H/C-H interactions. The strongest interaction is the bifurcated C6-H/N1-H interaction of uracil with an energy of -5.46 kcal mol(-1) calculated at the MP2/cc-pVTZ level. All linear C-H/O interactions, except one with adenine, are stronger than -2.0 kcal mol(-1). The strongest linear interaction is with uracil, -3.59 kcal mol(-1). The calculated electrostatic potential maps for nucleic base molecules can explain the results we obtained for interaction energies. The results show that C-H/O interactions of nucleic bases with a water molecule are substantially stronger than C-H/O interactions of benzene (-1.28 kcal mol(-1)) and pyridine (-1.97 kcal mol(-1)). The investigation of C-H/O interactions of nucleic bases with water could shed light on the intermolecular interactions of DNA or RNA bases with other molecules.
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study
VL  - 16
IS  - 43
SP  - 10089
EP  - 10096
DO  - 10.1039/c4ce00595c
UR  - Kon_2751
ER  - 
@article{
author = "Veljković, Dušan Ž. and Medaković, Vesna and Andrić, Jelena M. and Zarić, Snežana D.",
year = "2014",
abstract = "The C-H/O interactions of nucleic bases with a water molecule were studied by analyzing data in the Cambridge Structural Database (CSD) and by ab initio calculations. The analysis of the C-H/O interactions in the crystal structures from the CSD indicates that nucleic base-water C-H/O interactions do not show preference for linear contacts. The results of the ab initio calculations are in accord with the CSD data and show that the bifurcated C-H/N-H interactions are stronger than linear interactions for all nucleic bases. The bifurcated C-H/N-H interactions are also stronger than the bifurcated C-H/C-H interactions. The strongest interaction is the bifurcated C6-H/N1-H interaction of uracil with an energy of -5.46 kcal mol(-1) calculated at the MP2/cc-pVTZ level. All linear C-H/O interactions, except one with adenine, are stronger than -2.0 kcal mol(-1). The strongest linear interaction is with uracil, -3.59 kcal mol(-1). The calculated electrostatic potential maps for nucleic base molecules can explain the results we obtained for interaction energies. The results show that C-H/O interactions of nucleic bases with a water molecule are substantially stronger than C-H/O interactions of benzene (-1.28 kcal mol(-1)) and pyridine (-1.97 kcal mol(-1)). The investigation of C-H/O interactions of nucleic bases with water could shed light on the intermolecular interactions of DNA or RNA bases with other molecules.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study",
volume = "16",
number = "43",
pages = "10089-10096",
doi = "10.1039/c4ce00595c",
url = "Kon_2751"
}
Veljković, D. Ž., Medaković, V., Andrić, J. M.,& Zarić, S. D.. (2014). C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study. in CrystEngComm
Royal Soc Chemistry, Cambridge., 16(43), 10089-10096.
https://doi.org/10.1039/c4ce00595c
Kon_2751
Veljković DŽ, Medaković V, Andrić JM, Zarić SD. C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study. in CrystEngComm. 2014;16(43):10089-10096.
doi:10.1039/c4ce00595c
Kon_2751 .
Veljković, Dušan Ž., Medaković, Vesna, Andrić, Jelena M., Zarić, Snežana D., "C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study" in CrystEngComm, 16, no. 43 (2014):10089-10096,
https://doi.org/10.1039/c4ce00595c .,
Kon_2751 .
3
14
14
14

Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water

Vojislavljević-Vasilev, Dubravka; Janjić, Goran V.; Medaković, Vesna; Blagojević, Jelena P.; Zarić, Snežana D.

(Wiley-V C H Verlag Gmbh, Weinheim, 2014)

TY  - JOUR
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1827
AB  - The parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The CSD data show that water/aromatic contacts prefer parallel to OH/pi interactions, which indicates the importance of parallel interactions. The results reveal the influence of water coordination to a metal ion; the interactions of aqua complexes are stronger. Coordinated water molecules prefer a parallel-down orientation in which one O-H bond is parallel to the aromatic ring, whereas the other O-H bond points to the plane of the ring. The interactions of aqua complexes with parallel-down water/benzene orientation are as strong as the much better known OH/pi orientations. The strongest calculated interaction energy is -14.89 kcal mol(-1). The large number of parallel contacts in crystal structures and the quite strong interactions indicate the importance of parallel orientation in water/benzene interactions.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water
VL  - 15
IS  - 11
SP  - 2386
EP  - 2396
DO  - 10.1002/cphc.201402004
UR  - Kon_2710
ER  - 
@article{
author = "Vojislavljević-Vasilev, Dubravka and Janjić, Goran V. and Medaković, Vesna and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2014",
abstract = "The parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The CSD data show that water/aromatic contacts prefer parallel to OH/pi interactions, which indicates the importance of parallel interactions. The results reveal the influence of water coordination to a metal ion; the interactions of aqua complexes are stronger. Coordinated water molecules prefer a parallel-down orientation in which one O-H bond is parallel to the aromatic ring, whereas the other O-H bond points to the plane of the ring. The interactions of aqua complexes with parallel-down water/benzene orientation are as strong as the much better known OH/pi orientations. The strongest calculated interaction energy is -14.89 kcal mol(-1). The large number of parallel contacts in crystal structures and the quite strong interactions indicate the importance of parallel orientation in water/benzene interactions.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water",
volume = "15",
number = "11",
pages = "2386-2396",
doi = "10.1002/cphc.201402004",
url = "Kon_2710"
}
Vojislavljević-Vasilev, D., Janjić, G. V., Medaković, V., Blagojević, J. P.,& Zarić, S. D.. (2014). Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 15(11), 2386-2396.
https://doi.org/10.1002/cphc.201402004
Kon_2710
Vojislavljević-Vasilev D, Janjić GV, Medaković V, Blagojević JP, Zarić SD. Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water. in Chemphyschem. 2014;15(11):2386-2396.
doi:10.1002/cphc.201402004
Kon_2710 .
Vojislavljević-Vasilev, Dubravka, Janjić, Goran V., Medaković, Vesna, Blagojević, Jelena P., Zarić, Snežana D., "Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water" in Chemphyschem, 15, no. 11 (2014):2386-2396,
https://doi.org/10.1002/cphc.201402004 .,
Kon_2710 .
4
4
5

Influence of Supramolecular Structure in the Crystals on Water/Aromatic Parallel Alignment Interactions

Janjić, Goran V.; Milčić, Miloš K.; Medaković, Vesna

(Univ Babes-Bolyai, Cluj-Napoca, 2013)

TY  - JOUR
AU  - Janjić, Goran V.
AU  - Milčić, Miloš K.
AU  - Medaković, Vesna
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1856
AB  - The parallel alignment interactions between water molecules and C-6-aryl groups in crystal structures and influence of supramolecular structures in crystals were studied by analyzing data in the Cambridge Structural Database (CSD). Analyses of crystal structures from the CSD reveal that the water/aromatic parallel alignment interactions, where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane, are very frequent at large horizontal displacements. These orientations, observed in crystal structures, were compared with the results of ab initio calculations and explained by influence of supramolecular structures in crystals.
PB  - Univ Babes-Bolyai, Cluj-Napoca
T2  - Studia Universitatis Babes-Bolyai. Ser. Chemia
T1  - Influence of Supramolecular Structure in the Crystals on Water/Aromatic Parallel Alignment Interactions
VL  - 58
IS  - 3
SP  - 143
EP  - 154
UR  - Kon_2739
UR  - https://hdl.handle.net/21.15107/rcub_cherry_1856
ER  - 
@article{
author = "Janjić, Goran V. and Milčić, Miloš K. and Medaković, Vesna",
year = "2013",
abstract = "The parallel alignment interactions between water molecules and C-6-aryl groups in crystal structures and influence of supramolecular structures in crystals were studied by analyzing data in the Cambridge Structural Database (CSD). Analyses of crystal structures from the CSD reveal that the water/aromatic parallel alignment interactions, where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane, are very frequent at large horizontal displacements. These orientations, observed in crystal structures, were compared with the results of ab initio calculations and explained by influence of supramolecular structures in crystals.",
publisher = "Univ Babes-Bolyai, Cluj-Napoca",
journal = "Studia Universitatis Babes-Bolyai. Ser. Chemia",
title = "Influence of Supramolecular Structure in the Crystals on Water/Aromatic Parallel Alignment Interactions",
volume = "58",
number = "3",
pages = "143-154",
url = "Kon_2739, https://hdl.handle.net/21.15107/rcub_cherry_1856"
}
Janjić, G. V., Milčić, M. K.,& Medaković, V.. (2013). Influence of Supramolecular Structure in the Crystals on Water/Aromatic Parallel Alignment Interactions. in Studia Universitatis Babes-Bolyai. Ser. Chemia
Univ Babes-Bolyai, Cluj-Napoca., 58(3), 143-154.
Kon_2739
Janjić GV, Milčić MK, Medaković V. Influence of Supramolecular Structure in the Crystals on Water/Aromatic Parallel Alignment Interactions. in Studia Universitatis Babes-Bolyai. Ser. Chemia. 2013;58(3):143-154.
Kon_2739 .
Janjić, Goran V., Milčić, Miloš K., Medaković, Vesna, "Influence of Supramolecular Structure in the Crystals on Water/Aromatic Parallel Alignment Interactions" in Studia Universitatis Babes-Bolyai. Ser. Chemia, 58, no. 3 (2013):143-154,
Kon_2739 .
2

CH/pi interactions in metal-porphyrin complexes with pyrrole and chelate rings as hydrogen acceptors

Medaković, Vesna; Bogdanović, Goran A.; Milčić, Miloš K.; Janjić, Goran V.; Zarić, Snežana D.

(Elsevier Science Inc, New York, 2012)

TY  - JOUR
AU  - Medaković, Vesna
AU  - Bogdanović, Goran A.
AU  - Milčić, Miloš K.
AU  - Janjić, Goran V.
AU  - Zarić, Snežana D.
PY  - 2012
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1556
AB  - CH/pi interactions in metal porphyrinato complexes were studied by analyzing data in crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The analysis of the data in the CSD shows that both five-membered pyrrole and six-membered chelate rings form CH/pi interactions. The interactions occur more frequently with five-membered rings. The analysis of distances in crystal structures and calculated energies show stronger interactions with six-membered chelate rings, indicating that a larger number of interactions with five-membered rings are not the consequence of stronger interactions, but better accessibility of five-membered pyrrole rings. The calculated energies of the interactions with positions in six-membered rings are -2.09 to -2.83 kcal/mol, while the energies with five-membered rings are -2.05 to -2.26 kcal/mol. The results reveal that stronger interactions of six-membered rings are the consequence of stronger electrostatic interactions. Substituents on the porphyrin ring significantly strengthen the interactions. Substituents on the six-membered ring strengthen the interaction energy by about 20%. The results show that CH/pi interactions play an important role in molecular recognition of metalloporphyrins. The significant influence of the substituents on interaction energies can be very important for the design of model systems in bioinorganic chemistry. (C) 2012 Elsevier Inc. All rights reserved.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - CH/pi interactions in metal-porphyrin complexes with pyrrole and chelate rings as hydrogen acceptors
VL  - 117
SP  - 157
EP  - 163
DO  - 10.1016/j.jinorgbio.2012.09.002
UR  - Kon_2387
ER  - 
@article{
author = "Medaković, Vesna and Bogdanović, Goran A. and Milčić, Miloš K. and Janjić, Goran V. and Zarić, Snežana D.",
year = "2012",
abstract = "CH/pi interactions in metal porphyrinato complexes were studied by analyzing data in crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The analysis of the data in the CSD shows that both five-membered pyrrole and six-membered chelate rings form CH/pi interactions. The interactions occur more frequently with five-membered rings. The analysis of distances in crystal structures and calculated energies show stronger interactions with six-membered chelate rings, indicating that a larger number of interactions with five-membered rings are not the consequence of stronger interactions, but better accessibility of five-membered pyrrole rings. The calculated energies of the interactions with positions in six-membered rings are -2.09 to -2.83 kcal/mol, while the energies with five-membered rings are -2.05 to -2.26 kcal/mol. The results reveal that stronger interactions of six-membered rings are the consequence of stronger electrostatic interactions. Substituents on the porphyrin ring significantly strengthen the interactions. Substituents on the six-membered ring strengthen the interaction energy by about 20%. The results show that CH/pi interactions play an important role in molecular recognition of metalloporphyrins. The significant influence of the substituents on interaction energies can be very important for the design of model systems in bioinorganic chemistry. (C) 2012 Elsevier Inc. All rights reserved.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "CH/pi interactions in metal-porphyrin complexes with pyrrole and chelate rings as hydrogen acceptors",
volume = "117",
pages = "157-163",
doi = "10.1016/j.jinorgbio.2012.09.002",
url = "Kon_2387"
}
Medaković, V., Bogdanović, G. A., Milčić, M. K., Janjić, G. V.,& Zarić, S. D.. (2012). CH/pi interactions in metal-porphyrin complexes with pyrrole and chelate rings as hydrogen acceptors. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 117, 157-163.
https://doi.org/10.1016/j.jinorgbio.2012.09.002
Kon_2387
Medaković V, Bogdanović GA, Milčić MK, Janjić GV, Zarić SD. CH/pi interactions in metal-porphyrin complexes with pyrrole and chelate rings as hydrogen acceptors. in Journal of Inorganic Biochemistry. 2012;117:157-163.
doi:10.1016/j.jinorgbio.2012.09.002
Kon_2387 .
Medaković, Vesna, Bogdanović, Goran A., Milčić, Miloš K., Janjić, Goran V., Zarić, Snežana D., "CH/pi interactions in metal-porphyrin complexes with pyrrole and chelate rings as hydrogen acceptors" in Journal of Inorganic Biochemistry, 117 (2012):157-163,
https://doi.org/10.1016/j.jinorgbio.2012.09.002 .,
Kon_2387 .
10
12
11

XH/pi interactions with the pi system of porphyrin ring in porphyrin-containing proteins

Stojanović, Srđan Đ.; Medaković, Vesna; Predovic, Goran; Beljanski, Milos; Zarić, Snežana D.

(Springer, New York, 2007)

TY  - JOUR
AU  - Stojanović, Srđan Đ.
AU  - Medaković, Vesna
AU  - Predovic, Goran
AU  - Beljanski, Milos
AU  - Zarić, Snežana D.
PY  - 2007
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/863
AB  - Searching structures of porphyrin-containing proteins from the Protein Data Bank revealed that the pi system of every porphyrin ring is involved in XH/pi interactions, with most of the porphyrins having several interactions. Both five-membered pyrrole rings and six-membered chelate rings are involved in XH/pi interactions; the number of interactions with five-membered rings is larger than the number of interactions with six-membered rings. We found interactions with C-H and N-H groups as hydrogen-atom donors; however, the number of CH/pi interactions is much larger than the number of NH/pi interactions. The amino acids involved in the interactions show a high conservation score. Our results that every porphyrin is involved in XH/pi interactions and that amino acids involved in these interactions are highly conserved demonstrate that XH/pi interactions play an important role in porphyrin-protein stability.
PB  - Springer, New York
T2  - Journal of Biological Inorganic Chemistry
T1  - XH/pi interactions with the pi system of porphyrin ring in porphyrin-containing proteins
VL  - 12
IS  - 7
SP  - 1063
EP  - 1071
DO  - 10.1007/s00775-007-0276-0
UR  - Kon_1816
ER  - 
@article{
author = "Stojanović, Srđan Đ. and Medaković, Vesna and Predovic, Goran and Beljanski, Milos and Zarić, Snežana D.",
year = "2007",
abstract = "Searching structures of porphyrin-containing proteins from the Protein Data Bank revealed that the pi system of every porphyrin ring is involved in XH/pi interactions, with most of the porphyrins having several interactions. Both five-membered pyrrole rings and six-membered chelate rings are involved in XH/pi interactions; the number of interactions with five-membered rings is larger than the number of interactions with six-membered rings. We found interactions with C-H and N-H groups as hydrogen-atom donors; however, the number of CH/pi interactions is much larger than the number of NH/pi interactions. The amino acids involved in the interactions show a high conservation score. Our results that every porphyrin is involved in XH/pi interactions and that amino acids involved in these interactions are highly conserved demonstrate that XH/pi interactions play an important role in porphyrin-protein stability.",
publisher = "Springer, New York",
journal = "Journal of Biological Inorganic Chemistry",
title = "XH/pi interactions with the pi system of porphyrin ring in porphyrin-containing proteins",
volume = "12",
number = "7",
pages = "1063-1071",
doi = "10.1007/s00775-007-0276-0",
url = "Kon_1816"
}
Stojanović, S. Đ., Medaković, V., Predovic, G., Beljanski, M.,& Zarić, S. D.. (2007). XH/pi interactions with the pi system of porphyrin ring in porphyrin-containing proteins. in Journal of Biological Inorganic Chemistry
Springer, New York., 12(7), 1063-1071.
https://doi.org/10.1007/s00775-007-0276-0
Kon_1816
Stojanović SĐ, Medaković V, Predovic G, Beljanski M, Zarić SD. XH/pi interactions with the pi system of porphyrin ring in porphyrin-containing proteins. in Journal of Biological Inorganic Chemistry. 2007;12(7):1063-1071.
doi:10.1007/s00775-007-0276-0
Kon_1816 .
Stojanović, Srđan Đ., Medaković, Vesna, Predovic, Goran, Beljanski, Milos, Zarić, Snežana D., "XH/pi interactions with the pi system of porphyrin ring in porphyrin-containing proteins" in Journal of Biological Inorganic Chemistry, 12, no. 7 (2007):1063-1071,
https://doi.org/10.1007/s00775-007-0276-0 .,
Kon_1816 .
25
26
27

Orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes

Rakic, AA; Medaković, Vesna; Zarić, Snežana D.

(Elsevier Science Inc, New York, 2006)

TY  - JOUR
AU  - Rakic, AA
AU  - Medaković, Vesna
AU  - Zarić, Snežana D.
PY  - 2006
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/751
AB  - Many properties of cytochromes and model systems depend on orientations of axial ligands. In this work, we elucidated the role of porphyrin substituents on orientation of axial ligands in model systems of cytochromes. The orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes were analyzed and data were compared with previous quantum-chemical calculations. The results show that eight ethyl groups on porphyrin ring strongly favor parallel orientation, hence, in all these complexes axial ligands, pyridines or imidazoles, are mutually parallel. Four phenyl or mesityl groups at meso-carbons also favor parallel orientation but less strongly. Hence, in most of the bis-imidazole complexes the orientation is parallel, while in bis-pyridine complexes the orientation of pyridines depends on oxidation state of Fe. In bis-pyridine Fe(II) complexes orientation is parallel, in Fe(III) it is orthogonal. This analysis is in agreement with previous quantum-chemical calculations. (C) 2005 Elsevier Inc. All rights reserved.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - Orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes
VL  - 100
IS  - 1
SP  - 133
EP  - 142
DO  - 10.1016/j.jinorgbio.2005.10.010
UR  - Kon_1704
ER  - 
@article{
author = "Rakic, AA and Medaković, Vesna and Zarić, Snežana D.",
year = "2006",
abstract = "Many properties of cytochromes and model systems depend on orientations of axial ligands. In this work, we elucidated the role of porphyrin substituents on orientation of axial ligands in model systems of cytochromes. The orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes were analyzed and data were compared with previous quantum-chemical calculations. The results show that eight ethyl groups on porphyrin ring strongly favor parallel orientation, hence, in all these complexes axial ligands, pyridines or imidazoles, are mutually parallel. Four phenyl or mesityl groups at meso-carbons also favor parallel orientation but less strongly. Hence, in most of the bis-imidazole complexes the orientation is parallel, while in bis-pyridine complexes the orientation of pyridines depends on oxidation state of Fe. In bis-pyridine Fe(II) complexes orientation is parallel, in Fe(III) it is orthogonal. This analysis is in agreement with previous quantum-chemical calculations. (C) 2005 Elsevier Inc. All rights reserved.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes",
volume = "100",
number = "1",
pages = "133-142",
doi = "10.1016/j.jinorgbio.2005.10.010",
url = "Kon_1704"
}
Rakic, A., Medaković, V.,& Zarić, S. D.. (2006). Orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 100(1), 133-142.
https://doi.org/10.1016/j.jinorgbio.2005.10.010
Kon_1704
Rakic A, Medaković V, Zarić SD. Orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes. in Journal of Inorganic Biochemistry. 2006;100(1):133-142.
doi:10.1016/j.jinorgbio.2005.10.010
Kon_1704 .
Rakic, AA, Medaković, Vesna, Zarić, Snežana D., "Orientations of axially coordinated imidazoles and pyridines in crystal structures of model systems of cytochromes" in Journal of Inorganic Biochemistry, 100, no. 1 (2006):133-142,
https://doi.org/10.1016/j.jinorgbio.2005.10.010 .,
Kon_1704 .
7
8
8

Electron delocalization mediates the metal-dependent capacity for CH/pi interactions of acetylacetonato chelates

Milčić, Miloš K.; Medaković, Vesna; Sredojević, Dušan N.; Juranic, Nenad O.; Zarić, Snežana D.

(Amer Chemical Soc, Washington, 2006)

TY  - JOUR
AU  - Milčić, Miloš K.
AU  - Medaković, Vesna
AU  - Sredojević, Dušan N.
AU  - Juranic, Nenad O.
AU  - Zarić, Snežana D.
PY  - 2006
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/781
AB  - CH/pi interactions between the coordinated acetylacetonato ligand and phenyl rings were analyzed in the crystal structures from the Cambridge Structural Database and by quantum chemical calculations. The acetylacetonato ligand may engage in two types of interactions: it can be hydrogen atom donor or acceptor. The analysis of crystal structures and calculations show that interactions with the acetylacetonato ligand acting as hydrogen atom donor depend on the metal in an acetylacetonato chelate ring; the chelate rings with soft metals make stronger interactions. The same trend was not observed in the interactions where the acetylacetonato chelate ring acts as the hydrogen atom acceptor.
PB  - Amer Chemical Soc, Washington
T2  - Inorganic Chemistry
T1  - Electron delocalization mediates the metal-dependent capacity for CH/pi interactions of acetylacetonato chelates
VL  - 45
IS  - 12
SP  - 4755
EP  - 4763
DO  - 10.1021/ic051926g
UR  - Kon_1734
ER  - 
@article{
author = "Milčić, Miloš K. and Medaković, Vesna and Sredojević, Dušan N. and Juranic, Nenad O. and Zarić, Snežana D.",
year = "2006",
abstract = "CH/pi interactions between the coordinated acetylacetonato ligand and phenyl rings were analyzed in the crystal structures from the Cambridge Structural Database and by quantum chemical calculations. The acetylacetonato ligand may engage in two types of interactions: it can be hydrogen atom donor or acceptor. The analysis of crystal structures and calculations show that interactions with the acetylacetonato ligand acting as hydrogen atom donor depend on the metal in an acetylacetonato chelate ring; the chelate rings with soft metals make stronger interactions. The same trend was not observed in the interactions where the acetylacetonato chelate ring acts as the hydrogen atom acceptor.",
publisher = "Amer Chemical Soc, Washington",
journal = "Inorganic Chemistry",
title = "Electron delocalization mediates the metal-dependent capacity for CH/pi interactions of acetylacetonato chelates",
volume = "45",
number = "12",
pages = "4755-4763",
doi = "10.1021/ic051926g",
url = "Kon_1734"
}
Milčić, M. K., Medaković, V., Sredojević, D. N., Juranic, N. O.,& Zarić, S. D.. (2006). Electron delocalization mediates the metal-dependent capacity for CH/pi interactions of acetylacetonato chelates. in Inorganic Chemistry
Amer Chemical Soc, Washington., 45(12), 4755-4763.
https://doi.org/10.1021/ic051926g
Kon_1734
Milčić MK, Medaković V, Sredojević DN, Juranic NO, Zarić SD. Electron delocalization mediates the metal-dependent capacity for CH/pi interactions of acetylacetonato chelates. in Inorganic Chemistry. 2006;45(12):4755-4763.
doi:10.1021/ic051926g
Kon_1734 .
Milčić, Miloš K., Medaković, Vesna, Sredojević, Dušan N., Juranic, Nenad O., Zarić, Snežana D., "Electron delocalization mediates the metal-dependent capacity for CH/pi interactions of acetylacetonato chelates" in Inorganic Chemistry, 45, no. 12 (2006):4755-4763,
https://doi.org/10.1021/ic051926g .,
Kon_1734 .
76
70
76

CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings

Milčić, Miloš K.; Medaković, Vesna; Zarić, Snežana D.

(Elsevier Science Sa, Lausanne, 2006)

TY  - JOUR
AU  - Milčić, Miloš K.
AU  - Medaković, Vesna
AU  - Zarić, Snežana D.
PY  - 2006
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/805
AB  - The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Sa, Lausanne
T2  - Inorganica Chimica Acta
T1  - CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings
VL  - 359
IS  - 13
SP  - 4427
EP  - 4430
DO  - 10.1016/j.ica.2006.06.022
UR  - Kon_1758
ER  - 
@article{
author = "Milčić, Miloš K. and Medaković, Vesna and Zarić, Snežana D.",
year = "2006",
abstract = "The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Inorganica Chimica Acta",
title = "CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings",
volume = "359",
number = "13",
pages = "4427-4430",
doi = "10.1016/j.ica.2006.06.022",
url = "Kon_1758"
}
Milčić, M. K., Medaković, V.,& Zarić, S. D.. (2006). CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings. in Inorganica Chimica Acta
Elsevier Science Sa, Lausanne., 359(13), 4427-4430.
https://doi.org/10.1016/j.ica.2006.06.022
Kon_1758
Milčić MK, Medaković V, Zarić SD. CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings. in Inorganica Chimica Acta. 2006;359(13):4427-4430.
doi:10.1016/j.ica.2006.06.022
Kon_1758 .
Milčić, Miloš K., Medaković, Vesna, Zarić, Snežana D., "CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings" in Inorganica Chimica Acta, 359, no. 13 (2006):4427-4430,
https://doi.org/10.1016/j.ica.2006.06.022 .,
Kon_1758 .
22
21
25

Adsorption of mycotoxins by organozeolites

Dakovic, A; Tomasevic-Canovic, M; Dondur, V; Rottinghaus, GE; Medaković, Vesna; Zarić, Snežana D.

(Elsevier Science Bv, Amsterdam, 2005)

TY  - JOUR
AU  - Dakovic, A
AU  - Tomasevic-Canovic, M
AU  - Dondur, V
AU  - Rottinghaus, GE
AU  - Medaković, Vesna
AU  - Zarić, Snežana D.
PY  - 2005
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/741
AB  - Adsorption of zearalenone (ZEN), ochratoxin A (OCHRA) and aflatoxin B1 (AFB1) on natural zeolite, clinoptilolite, modified with different amounts of octadecyldimethylbenzyl ammonium (ODMBA) ions was investigated. Results showed that adsorption of hydrophobic ionizable ZEN on unmodified zeolite tuff was very low and that adsorption on organozeolites increased with increasing hydrophobicity of the zeolitic surface. The adsorption was independent of the form of ZEN in solution and the solution pH, indicating that hydrophobic interactions with ODMBA are responsible for ZEN adsorption. Adsorption of low polar ionizable OCHRA on organozeolites also increased with increasing hydrophobicity of the zeolitic surface, however, OCHRA showed moderate adsorption on unmodified zeolitic tuff at pH 3. OCHRA adsorption on unmodified zeolite as well as on lower surface coverage of organozeolite was dependent on the form of OCHRA in solution; there was a decrease of adsorption at high pH, where OCHRA is in the anionic form. It indicated that at acidic pH, low surface coverage allows some combination of hydrophobic interaction with ODMBA and interactions with the surface of the zeolite. At higher surface coverage, the OCHRA adsorption was higher and practically independent of pH, indicating that the hydrophobic interactions of OCHRA with ODMBA are responsible for its adsorption. Nonionizable low polar AFB1 had a high affinity for the unmodified zeolitic tuff and the adsorption of AFB1 was greatly reduced for organozeolites, indicating that AFB1 does not have high tendency for hydrophobic interactions with ODMBA. pH dependence of AFB1 adsorption, while AFB1 has the same form at all pHs, demonstrated that the surface modification of the zeolite depends on pH and that these modifications have influence on its adsorption. The calculated dipole moments of neutral mycotoxin molecules: AFB1-9.5D, OCHRA-6.9D and ZEN-2.2D are in qualitative agreement with adsorption experimental data. (c) 2005 Elsevier B.V All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
T2  - Colloids and Surfaces. B: Biointerfaces
T1  - Adsorption of mycotoxins by organozeolites
VL  - 46
IS  - 1
SP  - 20
EP  - 25
DO  - 10.1016/j.colsurfb.2005.08.013
UR  - Kon_1694
ER  - 
@article{
author = "Dakovic, A and Tomasevic-Canovic, M and Dondur, V and Rottinghaus, GE and Medaković, Vesna and Zarić, Snežana D.",
year = "2005",
abstract = "Adsorption of zearalenone (ZEN), ochratoxin A (OCHRA) and aflatoxin B1 (AFB1) on natural zeolite, clinoptilolite, modified with different amounts of octadecyldimethylbenzyl ammonium (ODMBA) ions was investigated. Results showed that adsorption of hydrophobic ionizable ZEN on unmodified zeolite tuff was very low and that adsorption on organozeolites increased with increasing hydrophobicity of the zeolitic surface. The adsorption was independent of the form of ZEN in solution and the solution pH, indicating that hydrophobic interactions with ODMBA are responsible for ZEN adsorption. Adsorption of low polar ionizable OCHRA on organozeolites also increased with increasing hydrophobicity of the zeolitic surface, however, OCHRA showed moderate adsorption on unmodified zeolitic tuff at pH 3. OCHRA adsorption on unmodified zeolite as well as on lower surface coverage of organozeolite was dependent on the form of OCHRA in solution; there was a decrease of adsorption at high pH, where OCHRA is in the anionic form. It indicated that at acidic pH, low surface coverage allows some combination of hydrophobic interaction with ODMBA and interactions with the surface of the zeolite. At higher surface coverage, the OCHRA adsorption was higher and practically independent of pH, indicating that the hydrophobic interactions of OCHRA with ODMBA are responsible for its adsorption. Nonionizable low polar AFB1 had a high affinity for the unmodified zeolitic tuff and the adsorption of AFB1 was greatly reduced for organozeolites, indicating that AFB1 does not have high tendency for hydrophobic interactions with ODMBA. pH dependence of AFB1 adsorption, while AFB1 has the same form at all pHs, demonstrated that the surface modification of the zeolite depends on pH and that these modifications have influence on its adsorption. The calculated dipole moments of neutral mycotoxin molecules: AFB1-9.5D, OCHRA-6.9D and ZEN-2.2D are in qualitative agreement with adsorption experimental data. (c) 2005 Elsevier B.V All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Colloids and Surfaces. B: Biointerfaces",
title = "Adsorption of mycotoxins by organozeolites",
volume = "46",
number = "1",
pages = "20-25",
doi = "10.1016/j.colsurfb.2005.08.013",
url = "Kon_1694"
}
Dakovic, A., Tomasevic-Canovic, M., Dondur, V., Rottinghaus, G., Medaković, V.,& Zarić, S. D.. (2005). Adsorption of mycotoxins by organozeolites. in Colloids and Surfaces. B: Biointerfaces
Elsevier Science Bv, Amsterdam., 46(1), 20-25.
https://doi.org/10.1016/j.colsurfb.2005.08.013
Kon_1694
Dakovic A, Tomasevic-Canovic M, Dondur V, Rottinghaus G, Medaković V, Zarić SD. Adsorption of mycotoxins by organozeolites. in Colloids and Surfaces. B: Biointerfaces. 2005;46(1):20-25.
doi:10.1016/j.colsurfb.2005.08.013
Kon_1694 .
Dakovic, A, Tomasevic-Canovic, M, Dondur, V, Rottinghaus, GE, Medaković, Vesna, Zarić, Snežana D., "Adsorption of mycotoxins by organozeolites" in Colloids and Surfaces. B: Biointerfaces, 46, no. 1 (2005):20-25,
https://doi.org/10.1016/j.colsurfb.2005.08.013 .,
Kon_1694 .
1
90
84
96

Intramolecular C-H⋯π interactions in metal-porphyrin complexes

Bogdanović, Goran A.; Medaković, Vesna; Milčić, Miloš K.; Zarić, Snežana D.

(2004)

TY  - CONF
AU  - Bogdanović, Goran A.
AU  - Medaković, Vesna
AU  - Milčić, Miloš K.
AU  - Zarić, Snežana D.
PY  - 2004
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/66
AB  - Cambridge Structural Database (CSD) was screened in order to find intramolecular C-H⋯π interactions with a chelate ring of coordinated porphyrin. It was found 154 crystal structures with 244 intramolecular C-H⋯π interactions in transition metal complexes with derivatives of porphyrin. Comparison of interacting distances indicates that interactions of hydrogen atoms in positions 2 and 6 of axially coordinated pyridine are more favorable with ruffled than with planar porphyrin.
C3  - International Journal of Molecular Sciences
T1  - Intramolecular C-H⋯π interactions in metal-porphyrin complexes
VL  - 5
IS  - SPEC ISS
SP  - 174
EP  - 185
UR  - https://hdl.handle.net/21.15107/rcub_cherry_66
UR  - Kon_1134
ER  - 
@conference{
author = "Bogdanović, Goran A. and Medaković, Vesna and Milčić, Miloš K. and Zarić, Snežana D.",
year = "2004",
abstract = "Cambridge Structural Database (CSD) was screened in order to find intramolecular C-H⋯π interactions with a chelate ring of coordinated porphyrin. It was found 154 crystal structures with 244 intramolecular C-H⋯π interactions in transition metal complexes with derivatives of porphyrin. Comparison of interacting distances indicates that interactions of hydrogen atoms in positions 2 and 6 of axially coordinated pyridine are more favorable with ruffled than with planar porphyrin.",
journal = "International Journal of Molecular Sciences",
title = "Intramolecular C-H⋯π interactions in metal-porphyrin complexes",
volume = "5",
number = "SPEC ISS",
pages = "174-185",
url = "https://hdl.handle.net/21.15107/rcub_cherry_66, Kon_1134"
}
Bogdanović, G. A., Medaković, V., Milčić, M. K.,& Zarić, S. D.. (2004). Intramolecular C-H⋯π interactions in metal-porphyrin complexes. in International Journal of Molecular Sciences, 5(SPEC ISS), 174-185.
https://hdl.handle.net/21.15107/rcub_cherry_66
Bogdanović GA, Medaković V, Milčić MK, Zarić SD. Intramolecular C-H⋯π interactions in metal-porphyrin complexes. in International Journal of Molecular Sciences. 2004;5(SPEC ISS):174-185.
https://hdl.handle.net/21.15107/rcub_cherry_66 .
Bogdanović, Goran A., Medaković, Vesna, Milčić, Miloš K., Zarić, Snežana D., "Intramolecular C-H⋯π interactions in metal-porphyrin complexes" in International Journal of Molecular Sciences, 5, no. SPEC ISS (2004):174-185,
https://hdl.handle.net/21.15107/rcub_cherry_66 .
25

Intramolecular C-H center dot center dot center dot pi interactions in metal-porphyrin complexes

Bogdanović, Goran A.; Medaković, Vesna; Milčić, Miloš K.; Zarić, Snežana D.

(Mdpi Ag, Basel, 2004)

TY  - JOUR
AU  - Bogdanović, Goran A.
AU  - Medaković, Vesna
AU  - Milčić, Miloš K.
AU  - Zarić, Snežana D.
PY  - 2004
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/644
AB  - Cambridge Structural Database (CSD) was screened in order to find intramolecular C-H...pi interactions with a chelate ring of coordinated porphyrin. It was found 154 crystal structures with 244 intramolecular C-H...pi interactions in transition metal complexes with derivatives of porphyrin. Comparison of interacting distances indicates that interactions of hydrogen atoms in positions 2 and 6 of axially coordinated pyridine are more favorable with ruffled than with planar porphyrin.
PB  - Mdpi Ag, Basel
T2  - International Journal of Molecular Sciences
T1  - Intramolecular C-H center dot center dot center dot pi interactions in metal-porphyrin complexes
VL  - 5
IS  - 4-7
SP  - 174
EP  - 185
DO  - 10.3390/i5040174
UR  - Kon_1596
ER  - 
@article{
author = "Bogdanović, Goran A. and Medaković, Vesna and Milčić, Miloš K. and Zarić, Snežana D.",
year = "2004",
abstract = "Cambridge Structural Database (CSD) was screened in order to find intramolecular C-H...pi interactions with a chelate ring of coordinated porphyrin. It was found 154 crystal structures with 244 intramolecular C-H...pi interactions in transition metal complexes with derivatives of porphyrin. Comparison of interacting distances indicates that interactions of hydrogen atoms in positions 2 and 6 of axially coordinated pyridine are more favorable with ruffled than with planar porphyrin.",
publisher = "Mdpi Ag, Basel",
journal = "International Journal of Molecular Sciences",
title = "Intramolecular C-H center dot center dot center dot pi interactions in metal-porphyrin complexes",
volume = "5",
number = "4-7",
pages = "174-185",
doi = "10.3390/i5040174",
url = "Kon_1596"
}
Bogdanović, G. A., Medaković, V., Milčić, M. K.,& Zarić, S. D.. (2004). Intramolecular C-H center dot center dot center dot pi interactions in metal-porphyrin complexes. in International Journal of Molecular Sciences
Mdpi Ag, Basel., 5(4-7), 174-185.
https://doi.org/10.3390/i5040174
Kon_1596
Bogdanović GA, Medaković V, Milčić MK, Zarić SD. Intramolecular C-H center dot center dot center dot pi interactions in metal-porphyrin complexes. in International Journal of Molecular Sciences. 2004;5(4-7):174-185.
doi:10.3390/i5040174
Kon_1596 .
Bogdanović, Goran A., Medaković, Vesna, Milčić, Miloš K., Zarić, Snežana D., "Intramolecular C-H center dot center dot center dot pi interactions in metal-porphyrin complexes" in International Journal of Molecular Sciences, 5, no. 4-7 (2004):174-185,
https://doi.org/10.3390/i5040174 .,
Kon_1596 .
19
20
25

C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor

Medaković, Vesna; Milčić, Miloš K.; Bogdanović, Goran A.; Zarić, Snežana D.

(Elsevier Science Inc, New York, 2004)

TY  - JOUR
AU  - Medaković, Vesna
AU  - Milčić, Miloš K.
AU  - Bogdanović, Goran A.
AU  - Zarić, Snežana D.
PY  - 2004
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/667
AB  - Specific C-H(...)pi interactions with the pi-system of porphyrinato chelate ring were found in crystal structures of transition metal complexes from the Cambridge Structural Database and statistical analysis of geometrical parameters for intramolecular and intermolecular interactions was done. By density functional theory calculations on a model system it was evaluated that an interaction energy is above 1.5 kcal/mol and that the strongest interaction occurs when the distance between hydrogen atom and the center of the chelate ring is 2.6 Angstrom. This prediction is in good agreement with the distances for intermolecular interactions found in the crystal structures. In many cases the intramolecular interaction distances are much shorter than 2.6 Angstrom, and these short distances are caused by geometrical constrains. The C-H(...)pi interactions with chelate ring of porphyrinato ligand can influence the structure, contribute to its stability, and play some role in the function of biomolecules with metalo porphyrins. (C) 2004 Elsevier Inc. All rights reserved.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor
VL  - 98
IS  - 11
SP  - 1867
EP  - 1873
DO  - 10.1016/j.jinorgbio.2004.08.012
UR  - Kon_1619
ER  - 
@article{
author = "Medaković, Vesna and Milčić, Miloš K. and Bogdanović, Goran A. and Zarić, Snežana D.",
year = "2004",
abstract = "Specific C-H(...)pi interactions with the pi-system of porphyrinato chelate ring were found in crystal structures of transition metal complexes from the Cambridge Structural Database and statistical analysis of geometrical parameters for intramolecular and intermolecular interactions was done. By density functional theory calculations on a model system it was evaluated that an interaction energy is above 1.5 kcal/mol and that the strongest interaction occurs when the distance between hydrogen atom and the center of the chelate ring is 2.6 Angstrom. This prediction is in good agreement with the distances for intermolecular interactions found in the crystal structures. In many cases the intramolecular interaction distances are much shorter than 2.6 Angstrom, and these short distances are caused by geometrical constrains. The C-H(...)pi interactions with chelate ring of porphyrinato ligand can influence the structure, contribute to its stability, and play some role in the function of biomolecules with metalo porphyrins. (C) 2004 Elsevier Inc. All rights reserved.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor",
volume = "98",
number = "11",
pages = "1867-1873",
doi = "10.1016/j.jinorgbio.2004.08.012",
url = "Kon_1619"
}
Medaković, V., Milčić, M. K., Bogdanović, G. A.,& Zarić, S. D.. (2004). C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 98(11), 1867-1873.
https://doi.org/10.1016/j.jinorgbio.2004.08.012
Kon_1619
Medaković V, Milčić MK, Bogdanović GA, Zarić SD. C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor. in Journal of Inorganic Biochemistry. 2004;98(11):1867-1873.
doi:10.1016/j.jinorgbio.2004.08.012
Kon_1619 .
Medaković, Vesna, Milčić, Miloš K., Bogdanović, Goran A., Zarić, Snežana D., "C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor" in Journal of Inorganic Biochemistry, 98, no. 11 (2004):1867-1873,
https://doi.org/10.1016/j.jinorgbio.2004.08.012 .,
Kon_1619 .
54
56
59