TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5894
AB  - The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination
VL  - 242
SP  - 112151
DO  - 10.1016/j.jinorgbio.2023.112151
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena M. and Zarić, Snežana D.",
year = "2023",
abstract = "The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination",
volume = "242",
pages = "112151",
doi = "10.1016/j.jinorgbio.2023.112151"
}

Zrilić, S. S., Živković, J. M.,& Zarić, S. D.. (2023). Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry
Elsevier., 242, 112151.
https://doi.org/10.1016/j.jinorgbio.2023.112151

Zrilić SS, Živković JM, Zarić SD. Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry. 2023;242:112151.
doi:10.1016/j.jinorgbio.2023.112151 .

Zrilić, Sonja S., Živković, Jelena M., Zarić, Snežana D., "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination" in Journal of Inorganic Biochemistry, 242 (2023):112151,
https://doi.org/10.1016/j.jinorgbio.2023.112151 . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4286
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan Ž. and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D. Ž., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković DŽ, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan Ž., Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4287
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan Ž. and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D. Ž., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković DŽ, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan Ž., Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Antonijević, Ivana S.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3140
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3140
ER  - 

@misc{
author = "Malenov, Dušan P. and Antonijević, Ivana S. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3140"
}

Malenov, D. P., Antonijević, I. S., Hall, M. B.,& Zarić, S. D.. (2018). Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d. in CrystEngComm
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3140

Malenov DP, Antonijević IS, Hall MB, Zarić SD. Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d. in CrystEngComm. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3140 .

Malenov, Dušan P., Antonijević, Ivana S., Hall, Michael B., Zarić, Snežana D., "Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d" in CrystEngComm (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3140 .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3183
AB  - Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum. CCSD(T)/CBS calculations showed that chelate-chelate stacking interactions are significantly stronger than chelate-aryl and aryl-aryl stacking interactions. Interaction energy surfaces were calculated at the LC-PBE-D3BJ/aug-cc-pVDZ level, which gives energies in good agreement with CCSD(T)/CBS. The stacking of chelates in an antiparallel orientation is stronger than the stacking in a parallel orientation, which is in agreement with the larger number of antiparallel stacked chelates in crystal structures from the Cambridge Structural Database. The strongest antiparallel chelate-chelate stacking interaction is formed between two platinum chelates, with a CCSD(T)/CBS interaction energy of -9.70 kcal mol(-1), while the strongest stacking between two palladium chelates and two nickel chelates has CCSD(T)/CBS energies of -9.21 kcal mol(-1) and -9.50 kcal mol(-1), respectively. The strongest parallel chelate-chelate stacking was found for palladium chelates, with a LC-PBE-D3BJ/aug-cc-pVDZ energy of -6.51 kcal mol(-1). The geometries of the potential surface minima are not the same for the three metals. The geometries of the minima are governed by electrostatic interactions, which are the ones determining the positions of the energy minima. Electrostatic interactions are governed by different electrostatic potentials above the metals, which are very positive for nickel, slightly positive for palladium, and slightly negative for platinum.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking
VL  - 20
IS  - 20
SP  - 14053
EP  - 14060
DO  - 10.1039/c7cp06262a
ER  - 

@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2018",
abstract = "Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum. CCSD(T)/CBS calculations showed that chelate-chelate stacking interactions are significantly stronger than chelate-aryl and aryl-aryl stacking interactions. Interaction energy surfaces were calculated at the LC-PBE-D3BJ/aug-cc-pVDZ level, which gives energies in good agreement with CCSD(T)/CBS. The stacking of chelates in an antiparallel orientation is stronger than the stacking in a parallel orientation, which is in agreement with the larger number of antiparallel stacked chelates in crystal structures from the Cambridge Structural Database. The strongest antiparallel chelate-chelate stacking interaction is formed between two platinum chelates, with a CCSD(T)/CBS interaction energy of -9.70 kcal mol(-1), while the strongest stacking between two palladium chelates and two nickel chelates has CCSD(T)/CBS energies of -9.21 kcal mol(-1) and -9.50 kcal mol(-1), respectively. The strongest parallel chelate-chelate stacking was found for palladium chelates, with a LC-PBE-D3BJ/aug-cc-pVDZ energy of -6.51 kcal mol(-1). The geometries of the potential surface minima are not the same for the three metals. The geometries of the minima are governed by electrostatic interactions, which are the ones determining the positions of the energy minima. Electrostatic interactions are governed by different electrostatic potentials above the metals, which are very positive for nickel, slightly positive for palladium, and slightly negative for platinum.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking",
volume = "20",
number = "20",
pages = "14053-14060",
doi = "10.1039/c7cp06262a"
}

Malenov, D. P.,& Zarić, S. D.. (2018). Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 20(20), 14053-14060.
https://doi.org/10.1039/c7cp06262a

Malenov DP, Zarić SD. Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking. in Physical Chemistry Chemical Physics. 2018;20(20):14053-14060.
doi:10.1039/c7cp06262a .

Malenov, Dušan P., Zarić, Snežana D., "Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking" in Physical Chemistry Chemical Physics, 20, no. 20 (2018):14053-14060,
https://doi.org/10.1039/c7cp06262a . .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3184
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary material for the article: Malenov, D. P.; Zarić, S. D. Chelated Metal Ions Modulate the Strength and Geometry of 
Stacking Interactions: Energies and Potential Energy Surfaces for Chelate-Chelate Stacking. 
Physical Chemistry Chemical Physics 2018, 20 (20), 14053–14060. https://doi.org/10.1039/c7cp06262a
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3184
ER  - 

@misc{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2018",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary material for the article: Malenov, D. P.; Zarić, S. D. Chelated Metal Ions Modulate the Strength and Geometry of 
Stacking Interactions: Energies and Potential Energy Surfaces for Chelate-Chelate Stacking. 
Physical Chemistry Chemical Physics 2018, 20 (20), 14053–14060. https://doi.org/10.1039/c7cp06262a",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3184"
}

Malenov, D. P.,& Zarić, S. D.. (2018). Supplementary material for the article: Malenov, D. P.; Zarić, S. D. Chelated Metal Ions Modulate the Strength and Geometry of 
Stacking Interactions: Energies and Potential Energy Surfaces for Chelate-Chelate Stacking. 
Physical Chemistry Chemical Physics 2018, 20 (20), 14053–14060. https://doi.org/10.1039/c7cp06262a. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3184

Malenov DP, Zarić SD. Supplementary material for the article: Malenov, D. P.; Zarić, S. D. Chelated Metal Ions Modulate the Strength and Geometry of 
Stacking Interactions: Energies and Potential Energy Surfaces for Chelate-Chelate Stacking. 
Physical Chemistry Chemical Physics 2018, 20 (20), 14053–14060. https://doi.org/10.1039/c7cp06262a. in Physical Chemistry Chemical Physics. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3184 .

Malenov, Dušan P., Zarić, Snežana D., "Supplementary material for the article: Malenov, D. P.; Zarić, S. D. Chelated Metal Ions Modulate the Strength and Geometry of 
Stacking Interactions: Energies and Potential Energy Surfaces for Chelate-Chelate Stacking. 
Physical Chemistry Chemical Physics 2018, 20 (20), 14053–14060. https://doi.org/10.1039/c7cp06262a" in Physical Chemistry Chemical Physics (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3184 .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3223
PB  - Wiley, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3223
ER  - 

@misc{
author = "Malenov, Dušan P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
publisher = "Wiley, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3223"
}

Malenov, D. P., Hall, M. B.,& Zarić, S. D.. (2018). Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629. in International Journal of Quantum Chemistry
Wiley, Hoboken..
https://hdl.handle.net/21.15107/rcub_cherry_3223

Malenov DP, Hall MB, Zarić SD. Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629. in International Journal of Quantum Chemistry. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3223 .

Malenov, Dušan P., Hall, Michael B., Zarić, Snežana D., "Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629" in International Journal of Quantum Chemistry (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3223 .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2147
AB  - Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum. CCSD(T)/CBS calculations showed that chelate-chelate stacking interactions are significantly stronger than chelate-aryl and aryl-aryl stacking interactions. Interaction energy surfaces were calculated at the LC-PBE-D3BJ/aug-cc-pVDZ level, which gives energies in good agreement with CCSD(T)/CBS. The stacking of chelates in an antiparallel orientation is stronger than the stacking in a parallel orientation, which is in agreement with the larger number of antiparallel stacked chelates in crystal structures from the Cambridge Structural Database. The strongest antiparallel chelate-chelate stacking interaction is formed between two platinum chelates, with a CCSD(T)/CBS interaction energy of -9.70 kcal mol(-1), while the strongest stacking between two palladium chelates and two nickel chelates has CCSD(T)/CBS energies of -9.21 kcal mol(-1) and -9.50 kcal mol(-1), respectively. The strongest parallel chelate-chelate stacking was found for palladium chelates, with a LC-PBE-D3BJ/aug-cc-pVDZ energy of -6.51 kcal mol(-1). The geometries of the potential surface minima are not the same for the three metals. The geometries of the minima are governed by electrostatic interactions, which are the ones determining the positions of the energy minima. Electrostatic interactions are governed by different electrostatic potentials above the metals, which are very positive for nickel, slightly positive for palladium, and slightly negative for platinum.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking
VL  - 20
IS  - 20
SP  - 14053
EP  - 14060
DO  - 10.1039/c7cp06262a
ER  - 

@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2018",
abstract = "Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum. CCSD(T)/CBS calculations showed that chelate-chelate stacking interactions are significantly stronger than chelate-aryl and aryl-aryl stacking interactions. Interaction energy surfaces were calculated at the LC-PBE-D3BJ/aug-cc-pVDZ level, which gives energies in good agreement with CCSD(T)/CBS. The stacking of chelates in an antiparallel orientation is stronger than the stacking in a parallel orientation, which is in agreement with the larger number of antiparallel stacked chelates in crystal structures from the Cambridge Structural Database. The strongest antiparallel chelate-chelate stacking interaction is formed between two platinum chelates, with a CCSD(T)/CBS interaction energy of -9.70 kcal mol(-1), while the strongest stacking between two palladium chelates and two nickel chelates has CCSD(T)/CBS energies of -9.21 kcal mol(-1) and -9.50 kcal mol(-1), respectively. The strongest parallel chelate-chelate stacking was found for palladium chelates, with a LC-PBE-D3BJ/aug-cc-pVDZ energy of -6.51 kcal mol(-1). The geometries of the potential surface minima are not the same for the three metals. The geometries of the minima are governed by electrostatic interactions, which are the ones determining the positions of the energy minima. Electrostatic interactions are governed by different electrostatic potentials above the metals, which are very positive for nickel, slightly positive for palladium, and slightly negative for platinum.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking",
volume = "20",
number = "20",
pages = "14053-14060",
doi = "10.1039/c7cp06262a"
}

Malenov, D. P.,& Zarić, S. D.. (2018). Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 20(20), 14053-14060.
https://doi.org/10.1039/c7cp06262a

Malenov DP, Zarić SD. Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking. in Physical Chemistry Chemical Physics. 2018;20(20):14053-14060.
doi:10.1039/c7cp06262a .

Malenov, Dušan P., Zarić, Snežana D., "Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking" in Physical Chemistry Chemical Physics, 20, no. 20 (2018):14053-14060,
https://doi.org/10.1039/c7cp06262a . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Antonijević, Ivana S.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2202
AB  - Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets
VL  - 20
IS  - 31
SP  - 4506
EP  - 4514
DO  - 10.1039/c8ce00597d
ER  - 

@article{
author = "Malenov, Dušan P. and Antonijević, Ivana S. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets",
volume = "20",
number = "31",
pages = "4506-4514",
doi = "10.1039/c8ce00597d"
}

Malenov, D. P., Antonijević, I. S., Hall, M. B.,& Zarić, S. D.. (2018). Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in CrystEngComm
Royal Soc Chemistry, Cambridge., 20(31), 4506-4514.
https://doi.org/10.1039/c8ce00597d

Malenov DP, Antonijević IS, Hall MB, Zarić SD. Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in CrystEngComm. 2018;20(31):4506-4514.
doi:10.1039/c8ce00597d .

Malenov, Dušan P., Antonijević, Ivana S., Hall, Michael B., Zarić, Snežana D., "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets" in CrystEngComm, 20, no. 31 (2018):4506-4514,
https://doi.org/10.1039/c8ce00597d . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2219
AB  - CCSD(T)/CBS and DFT methods are employed to study the stacking interactions of acetylacetonate-type (acac-type) chelates of nickel, palladium, and platinum with benzene. The strongest chelate-aryl stacking interactions are formed by nickel and palladium chelate, with interaction energies of -5.75 kcal mol(-1) and -5.73 kcal mol(-1), while the interaction of platinum chelate is weaker, with interaction energy of -5.36 kcal mol(-1). These interaction energies are significantly stronger than stacking of two benzenes, -2.73 kcal mol(-1). The strongest nickel and palladium chelate-aryl interactions are with benzene center above the metal area, while the strongest platinum chelate-aryl interaction is with the benzene center above the C2 atom of the acac-type chelate ring. These preferences arise from very different electrostatic potentials above the metal ions, ranging from very positive above nickel to slightly negative above platinum. While the differences in electrostatic potentials above metal atoms cause different geometries with the most stable interaction among the three metals, the dispersion (correlation energy) component is the largest contribution to the total interaction energy for all three metals.
PB  - Wiley, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Influence of metal ion on chelate-aryl stacking interactions
VL  - 118
IS  - 16
DO  - 10.1002/qua.25629
ER  - 

@article{
author = "Malenov, Dušan P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "CCSD(T)/CBS and DFT methods are employed to study the stacking interactions of acetylacetonate-type (acac-type) chelates of nickel, palladium, and platinum with benzene. The strongest chelate-aryl stacking interactions are formed by nickel and palladium chelate, with interaction energies of -5.75 kcal mol(-1) and -5.73 kcal mol(-1), while the interaction of platinum chelate is weaker, with interaction energy of -5.36 kcal mol(-1). These interaction energies are significantly stronger than stacking of two benzenes, -2.73 kcal mol(-1). The strongest nickel and palladium chelate-aryl interactions are with benzene center above the metal area, while the strongest platinum chelate-aryl interaction is with the benzene center above the C2 atom of the acac-type chelate ring. These preferences arise from very different electrostatic potentials above the metal ions, ranging from very positive above nickel to slightly negative above platinum. While the differences in electrostatic potentials above metal atoms cause different geometries with the most stable interaction among the three metals, the dispersion (correlation energy) component is the largest contribution to the total interaction energy for all three metals.",
publisher = "Wiley, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Influence of metal ion on chelate-aryl stacking interactions",
volume = "118",
number = "16",
doi = "10.1002/qua.25629"
}

Malenov, D. P., Hall, M. B.,& Zarić, S. D.. (2018). Influence of metal ion on chelate-aryl stacking interactions. in International Journal of Quantum Chemistry
Wiley, Hoboken., 118(16).
https://doi.org/10.1002/qua.25629

Malenov DP, Hall MB, Zarić SD. Influence of metal ion on chelate-aryl stacking interactions. in International Journal of Quantum Chemistry. 2018;118(16).
doi:10.1002/qua.25629 .

Malenov, Dušan P., Hall, Michael B., Zarić, Snežana D., "Influence of metal ion on chelate-aryl stacking interactions" in International Journal of Quantum Chemistry, 118, no. 16 (2018),
https://doi.org/10.1002/qua.25629 . .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3118
AB  - The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids
VL  - 23
IS  - 46
SP  - 11046
EP  - 11053
DO  - 10.1002/chem.201701351
ER  - 

@article{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
abstract = "The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids",
volume = "23",
number = "46",
pages = "11046-11053",
doi = "10.1002/chem.201701351"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(46), 11046-11053.
https://doi.org/10.1002/chem.201701351

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry - A European Journal. 2017;23(46):11046-11053.
doi:10.1002/chem.201701351 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids" in Chemistry - A European Journal, 23, no. 46 (2017):11046-11053,
https://doi.org/10.1002/chem.201701351 . .

TY  - DATA
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3119
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3119
ER  - 

@misc{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3119"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3119

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351. in Chemistry - A European Journal. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3119 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351" in Chemistry - A European Journal (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3119 .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2506
AB  - The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids
VL  - 23
IS  - 46
SP  - 11046
EP  - 11053
DO  - 10.1002/chem.201701351
ER  - 

@article{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
abstract = "The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids",
volume = "23",
number = "46",
pages = "11046-11053",
doi = "10.1002/chem.201701351"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(46), 11046-11053.
https://doi.org/10.1002/chem.201701351

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry. A European Journal. 2017;23(46):11046-11053.
doi:10.1002/chem.201701351 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids" in Chemistry. A European Journal, 23, no. 46 (2017):11046-11053,
https://doi.org/10.1002/chem.201701351 . .

TY  - JOUR
AU  - Blagojević, Jelena P.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2380
AB  - Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations
VL  - 19
IS  - 1
SP  - 40
EP  - 46
DO  - 10.1039/c6ce02045c
ER  - 

@article{
author = "Blagojević, Jelena P. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
abstract = "Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations",
volume = "19",
number = "1",
pages = "40-46",
doi = "10.1039/c6ce02045c"
}

Blagojević, J. P., Veljković, D. Ž.,& Zarić, S. D.. (2017). Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm
Royal Soc Chemistry, Cambridge., 19(1), 40-46.
https://doi.org/10.1039/c6ce02045c

Blagojević JP, Veljković DŽ, Zarić SD. Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm. 2017;19(1):40-46.
doi:10.1039/c6ce02045c .

Blagojević, Jelena P., Veljković, Dušan Ž., Zarić, Snežana D., "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations" in CrystEngComm, 19, no. 1 (2017):40-46,
https://doi.org/10.1039/c6ce02045c . .

TY  - JOUR
AU  - Janjić, Goran V.
AU  - Milosavljević, Milica D.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2444
AB  - Intermolecular OH/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L-2]), with different types of L ligands (en, H2O, CO, CN-, and OH-) and different types of metal atoms (Ir(I), Rh(I), Pt(II), and Pd(II)) were studied by high level ab initio calculations. Among the studied neutral complexes, the [Pd(acac)(CN)(CO)] complex forms the weakest interaction, -0.62 kcal mol(-1), while the [Ir(acac)(en)] complex forms the strongest interaction, -9.83 kcal mol(-1), which is remarkably stronger than the conventional hydrogen bond between two water molecules (-4.84 kcal mol(-1)).
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes
VL  - 19
IS  - 13
SP  - 8657
EP  - 8660
DO  - 10.1039/c6cp08796e
ER  - 

@article{
author = "Janjić, Goran V. and Milosavljević, Milica D. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
abstract = "Intermolecular OH/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L-2]), with different types of L ligands (en, H2O, CO, CN-, and OH-) and different types of metal atoms (Ir(I), Rh(I), Pt(II), and Pd(II)) were studied by high level ab initio calculations. Among the studied neutral complexes, the [Pd(acac)(CN)(CO)] complex forms the weakest interaction, -0.62 kcal mol(-1), while the [Ir(acac)(en)] complex forms the strongest interaction, -9.83 kcal mol(-1), which is remarkably stronger than the conventional hydrogen bond between two water molecules (-4.84 kcal mol(-1)).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes",
volume = "19",
number = "13",
pages = "8657-8660",
doi = "10.1039/c6cp08796e"
}

Janjić, G. V., Milosavljević, M. D., Veljković, D. Ž.,& Zarić, S. D.. (2017). Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 19(13), 8657-8660.
https://doi.org/10.1039/c6cp08796e

Janjić GV, Milosavljević MD, Veljković DŽ, Zarić SD. Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes. in Physical Chemistry Chemical Physics. 2017;19(13):8657-8660.
doi:10.1039/c6cp08796e .

Janjić, Goran V., Milosavljević, Milica D., Veljković, Dušan Ž., Zarić, Snežana D., "Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes" in Physical Chemistry Chemical Physics, 19, no. 13 (2017):8657-8660,
https://doi.org/10.1039/c6cp08796e . .

TY  - JOUR
AU  - Janjić, Goran V.
AU  - Milosavljević, Milica D.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3230
AB  - Intermolecular OH/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L-2]), with different types of L ligands (en, H2O, CO, CN-, and OH-) and different types of metal atoms (Ir(I), Rh(I), Pt(II), and Pd(II)) were studied by high level ab initio calculations. Among the studied neutral complexes, the [Pd(acac)(CN)(CO)] complex forms the weakest interaction, -0.62 kcal mol(-1), while the [Ir(acac)(en)] complex forms the strongest interaction, -9.83 kcal mol(-1), which is remarkably stronger than the conventional hydrogen bond between two water molecules (-4.84 kcal mol(-1)).
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes
VL  - 19
IS  - 13
SP  - 8657
EP  - 8660
DO  - 10.1039/c6cp08796e
ER  - 

@article{
author = "Janjić, Goran V. and Milosavljević, Milica D. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
abstract = "Intermolecular OH/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L-2]), with different types of L ligands (en, H2O, CO, CN-, and OH-) and different types of metal atoms (Ir(I), Rh(I), Pt(II), and Pd(II)) were studied by high level ab initio calculations. Among the studied neutral complexes, the [Pd(acac)(CN)(CO)] complex forms the weakest interaction, -0.62 kcal mol(-1), while the [Ir(acac)(en)] complex forms the strongest interaction, -9.83 kcal mol(-1), which is remarkably stronger than the conventional hydrogen bond between two water molecules (-4.84 kcal mol(-1)).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes",
volume = "19",
number = "13",
pages = "8657-8660",
doi = "10.1039/c6cp08796e"
}

Janjić, G. V., Milosavljević, M. D., Veljković, D. Ž.,& Zarić, S. D.. (2017). Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 19(13), 8657-8660.
https://doi.org/10.1039/c6cp08796e

Janjić GV, Milosavljević MD, Veljković DŽ, Zarić SD. Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes. in Physical Chemistry Chemical Physics. 2017;19(13):8657-8660.
doi:10.1039/c6cp08796e .

Janjić, Goran V., Milosavljević, Milica D., Veljković, Dušan Ž., Zarić, Snežana D., "Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes" in Physical Chemistry Chemical Physics, 19, no. 13 (2017):8657-8660,
https://doi.org/10.1039/c6cp08796e . .

TY  - DATA
AU  - Janjić, Goran V.
AU  - Milosavljević, Milica D.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3231
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Janjić, G. V.; Milosavljević, M. D.; Veljković, D. Ž.; Zarić, S. D. Prediction of Strong O-H/M Hydrogen Bonding between Water and Square-Planar Ir and Rh Complexes. Physical Chemistry Chemical Physics 2017, 19 (13), 8657–8660. https://doi.org/10.1039/c6cp08796e
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3231
ER  - 

@misc{
author = "Janjić, Goran V. and Milosavljević, Milica D. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Janjić, G. V.; Milosavljević, M. D.; Veljković, D. Ž.; Zarić, S. D. Prediction of Strong O-H/M Hydrogen Bonding between Water and Square-Planar Ir and Rh Complexes. Physical Chemistry Chemical Physics 2017, 19 (13), 8657–8660. https://doi.org/10.1039/c6cp08796e",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3231"
}

Janjić, G. V., Milosavljević, M. D., Veljković, D. Ž.,& Zarić, S. D.. (2017). Supplementary data for the article: Janjić, G. V.; Milosavljević, M. D.; Veljković, D. Ž.; Zarić, S. D. Prediction of Strong O-H/M Hydrogen Bonding between Water and Square-Planar Ir and Rh Complexes. Physical Chemistry Chemical Physics 2017, 19 (13), 8657–8660. https://doi.org/10.1039/c6cp08796e. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3231

Janjić GV, Milosavljević MD, Veljković DŽ, Zarić SD. Supplementary data for the article: Janjić, G. V.; Milosavljević, M. D.; Veljković, D. Ž.; Zarić, S. D. Prediction of Strong O-H/M Hydrogen Bonding between Water and Square-Planar Ir and Rh Complexes. Physical Chemistry Chemical Physics 2017, 19 (13), 8657–8660. https://doi.org/10.1039/c6cp08796e. in Physical Chemistry Chemical Physics. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3231 .

Janjić, Goran V., Milosavljević, Milica D., Veljković, Dušan Ž., Zarić, Snežana D., "Supplementary data for the article: Janjić, G. V.; Milosavljević, M. D.; Veljković, D. Ž.; Zarić, S. D. Prediction of Strong O-H/M Hydrogen Bonding between Water and Square-Planar Ir and Rh Complexes. Physical Chemistry Chemical Physics 2017, 19 (13), 8657–8660. https://doi.org/10.1039/c6cp08796e" in Physical Chemistry Chemical Physics (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3231 .

TY  - JOUR
AU  - Blagojević, Jelena P.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3246
AB  - Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations
VL  - 19
IS  - 1
SP  - 40
EP  - 46
DO  - 10.1039/c6ce02045c
ER  - 

@article{
author = "Blagojević, Jelena P. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
abstract = "Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations",
volume = "19",
number = "1",
pages = "40-46",
doi = "10.1039/c6ce02045c"
}

Blagojević, J. P., Veljković, D. Ž.,& Zarić, S. D.. (2017). Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm
Royal Soc Chemistry, Cambridge., 19(1), 40-46.
https://doi.org/10.1039/c6ce02045c

Blagojević JP, Veljković DŽ, Zarić SD. Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm. 2017;19(1):40-46.
doi:10.1039/c6ce02045c .

Blagojević, Jelena P., Veljković, Dušan Ž., Zarić, Snežana D., "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations" in CrystEngComm, 19, no. 1 (2017):40-46,
https://doi.org/10.1039/c6ce02045c . .

TY  - DATA
AU  - Blagojević, Jelena P.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3247
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3247
ER  - 

@misc{
author = "Blagojević, Jelena P. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3247"
}

Blagojević, J. P., Veljković, D. Ž.,& Zarić, S. D.. (2017). Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c. in CrystEngComm
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3247

Blagojević JP, Veljković DŽ, Zarić SD. Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c. in CrystEngComm. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3247 .

Blagojević, Jelena P., Veljković, Dušan Ž., Zarić, Snežana D., "Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c" in CrystEngComm (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3247 .

TY  - DATA
AU  - Blagojević, Jelena P.
AU  - Janjić, Goran V.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3659
PB  - Mdpi Ag, Basel
T2  - CRYSTALS
T1  - Supplementary data for the article: Blagojević, J. P.; Janjić, G. V.; Zarić, S. D. Very Strong Parallel Interactions between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings. Crystals 2016, 6 (4). https://doi.org/10.3390/cryst6040034
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3659
ER  - 

@misc{
author = "Blagojević, Jelena P. and Janjić, Goran V. and Zarić, Snežana D.",
year = "2016",
publisher = "Mdpi Ag, Basel",
journal = "CRYSTALS",
title = "Supplementary data for the article: Blagojević, J. P.; Janjić, G. V.; Zarić, S. D. Very Strong Parallel Interactions between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings. Crystals 2016, 6 (4). https://doi.org/10.3390/cryst6040034",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3659"
}

Blagojević, J. P., Janjić, G. V.,& Zarić, S. D.. (2016). Supplementary data for the article: Blagojević, J. P.; Janjić, G. V.; Zarić, S. D. Very Strong Parallel Interactions between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings. Crystals 2016, 6 (4). https://doi.org/10.3390/cryst6040034. in CRYSTALS
Mdpi Ag, Basel..
https://hdl.handle.net/21.15107/rcub_cherry_3659

Blagojević JP, Janjić GV, Zarić SD. Supplementary data for the article: Blagojević, J. P.; Janjić, G. V.; Zarić, S. D. Very Strong Parallel Interactions between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings. Crystals 2016, 6 (4). https://doi.org/10.3390/cryst6040034. in CRYSTALS. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3659 .

Blagojević, Jelena P., Janjić, Goran V., Zarić, Snežana D., "Supplementary data for the article: Blagojević, J. P.; Janjić, G. V.; Zarić, S. D. Very Strong Parallel Interactions between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings. Crystals 2016, 6 (4). https://doi.org/10.3390/cryst6040034" in CRYSTALS (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3659 .

TY  - JOUR
AU  - Blagojević, Jelena P.
AU  - Janjić, Goran V.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1928
AB  - Saturated acyclic four-atom groups closed with a classic intramolecular hydrogen bond, generating planar five-membered rings (hydrogen-bridged quasi-rings), in which at least one of the ring atoms is bonded to other non-ring atoms that are not in the ring plane and, thus, capable to form intermolecular interactions, were studied in this work, in order to find the preferred mutual positions of these species in crystals and evaluate strength of intermolecular interactions. We studied parallel interactions of these rings by analysing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. The rings can have one hydrogen atom out of the ring plane that can form hydrogen bonds between two parallel rings. Hence, in these systems with parallel rings, two types of hydrogen bonds can be present, one in the ring, and the other one between two parallel rings. The CSD search showed that 27% of the rings in the crystal structures form parallel interactions. The calculations at very accurate CCSD(T)/CBS level revealed strong interactions, in model systems of thiosemicarbazide, semicarbazide and glycolamide dimers the energies are -9.68, -7.12 and -4.25 kcal/mol. The hydrogen bonds between rings, as well as dispersion interactions contribute to the strong interaction energies.
PB  - Mdpi Ag, Basel
T2  - CRYSTALS
T1  - Very Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings
VL  - 6
IS  - 4
DO  - 10.3390/cryst6040034
ER  - 

@article{
author = "Blagojević, Jelena P. and Janjić, Goran V. and Zarić, Snežana D.",
year = "2016",
abstract = "Saturated acyclic four-atom groups closed with a classic intramolecular hydrogen bond, generating planar five-membered rings (hydrogen-bridged quasi-rings), in which at least one of the ring atoms is bonded to other non-ring atoms that are not in the ring plane and, thus, capable to form intermolecular interactions, were studied in this work, in order to find the preferred mutual positions of these species in crystals and evaluate strength of intermolecular interactions. We studied parallel interactions of these rings by analysing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. The rings can have one hydrogen atom out of the ring plane that can form hydrogen bonds between two parallel rings. Hence, in these systems with parallel rings, two types of hydrogen bonds can be present, one in the ring, and the other one between two parallel rings. The CSD search showed that 27% of the rings in the crystal structures form parallel interactions. The calculations at very accurate CCSD(T)/CBS level revealed strong interactions, in model systems of thiosemicarbazide, semicarbazide and glycolamide dimers the energies are -9.68, -7.12 and -4.25 kcal/mol. The hydrogen bonds between rings, as well as dispersion interactions contribute to the strong interaction energies.",
publisher = "Mdpi Ag, Basel",
journal = "CRYSTALS",
title = "Very Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings",
volume = "6",
number = "4",
doi = "10.3390/cryst6040034"
}

Blagojević, J. P., Janjić, G. V.,& Zarić, S. D.. (2016). Very Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings. in CRYSTALS
Mdpi Ag, Basel., 6(4).
https://doi.org/10.3390/cryst6040034

Blagojević JP, Janjić GV, Zarić SD. Very Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings. in CRYSTALS. 2016;6(4).
doi:10.3390/cryst6040034 .

Blagojević, Jelena P., Janjić, Goran V., Zarić, Snežana D., "Very Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings" in CRYSTALS, 6, no. 4 (2016),
https://doi.org/10.3390/cryst6040034 . .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3428
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Supplementary data for article: Malenov, D. P.; Ninkovic, D. B.; Zaric, S. D. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking? ChemPhysChem 2015, 16 (4), 761–768. https://doi.org/10.1002/cphc.201402589
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3428
ER  - 

@misc{
author = "Malenov, Dušan P. and Ninković, Dragan and Zarić, Snežana D.",
year = "2015",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Supplementary data for article: Malenov, D. P.; Ninkovic, D. B.; Zaric, S. D. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking? ChemPhysChem 2015, 16 (4), 761–768. https://doi.org/10.1002/cphc.201402589",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3428"
}

Malenov, D. P., Ninković, D.,& Zarić, S. D.. (2015). Supplementary data for article: Malenov, D. P.; Ninkovic, D. B.; Zaric, S. D. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking? ChemPhysChem 2015, 16 (4), 761–768. https://doi.org/10.1002/cphc.201402589. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3428

Malenov DP, Ninković D, Zarić SD. Supplementary data for article: Malenov, D. P.; Ninkovic, D. B.; Zaric, S. D. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking? ChemPhysChem 2015, 16 (4), 761–768. https://doi.org/10.1002/cphc.201402589. in Chemphyschem. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3428 .

Malenov, Dušan P., Ninković, Dragan, Zarić, Snežana D., "Supplementary data for article: Malenov, D. P.; Ninkovic, D. B.; Zaric, S. D. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking? ChemPhysChem 2015, 16 (4), 761–768. https://doi.org/10.1002/cphc.201402589" in Chemphyschem (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3428 .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1675
AB  - CCSD(T)/CBS energies for stacking of nickel and copper chelates are calculated and used as benchmark data for evaluating the performance of dispersion-corrected density functionals for calculating the interaction energies. The best functionals for modeling the stacking of benzene with the nickel chelate are M06HF-D3 with the def2-TZVP basis set, and B3LYP-D3 with either def2-TZVP or aug-cc-pVDZ basis set, whereas for copper chelate the PBE0-D3 with def2-TZVP basis set yielded the best results. M06L-D3 with aug-cc-pVDZ gives satisfying results for both chelates. Most of the tested dispersion-corrected density functionals do not reproduce the benchmark data for stacking of benzene with both nickel (no unpaired electrons) and copper chelate (one unpaired electron), whereas a number of these functionals perform well for interactions of organic molecules.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?
VL  - 16
IS  - 4
SP  - 761
EP  - 768
DO  - 10.1002/cphc.201402589
ER  - 

@article{
author = "Malenov, Dušan P. and Ninković, Dragan and Zarić, Snežana D.",
year = "2015",
abstract = "CCSD(T)/CBS energies for stacking of nickel and copper chelates are calculated and used as benchmark data for evaluating the performance of dispersion-corrected density functionals for calculating the interaction energies. The best functionals for modeling the stacking of benzene with the nickel chelate are M06HF-D3 with the def2-TZVP basis set, and B3LYP-D3 with either def2-TZVP or aug-cc-pVDZ basis set, whereas for copper chelate the PBE0-D3 with def2-TZVP basis set yielded the best results. M06L-D3 with aug-cc-pVDZ gives satisfying results for both chelates. Most of the tested dispersion-corrected density functionals do not reproduce the benchmark data for stacking of benzene with both nickel (no unpaired electrons) and copper chelate (one unpaired electron), whereas a number of these functionals perform well for interactions of organic molecules.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?",
volume = "16",
number = "4",
pages = "761-768",
doi = "10.1002/cphc.201402589"
}

Malenov, D. P., Ninković, D.,& Zarić, S. D.. (2015). Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 16(4), 761-768.
https://doi.org/10.1002/cphc.201402589

Malenov DP, Ninković D, Zarić SD. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?. in Chemphyschem. 2015;16(4):761-768.
doi:10.1002/cphc.201402589 .

Malenov, Dušan P., Ninković, Dragan, Zarić, Snežana D., "Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?" in Chemphyschem, 16, no. 4 (2015):761-768,
https://doi.org/10.1002/cphc.201402589 . .

TY  - JOUR
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1747
AB  - Analysis of crystal structures from the Cambridge Structural Database showed that 27% of all planar five-membered hydrogenbridged rings, possessing only single bonds within the ring, form intermolecular stacking interactions. Interaction energy calculations show that interactions can be as strong as -4.9 kcal mol(-1), but dependent on ring structure.
PB  - Royal Soc Chemistry, Cambridge
T2  - Chemical Communications
T1  - Stacking interactions of hydrogen-bridged rings - stronger than the stacking of benzene molecules
VL  - 51
IS  - 65
SP  - 12989
EP  - 12991
DO  - 10.1039/c5cc04139b
ER  - 

@article{
author = "Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2015",
abstract = "Analysis of crystal structures from the Cambridge Structural Database showed that 27% of all planar five-membered hydrogenbridged rings, possessing only single bonds within the ring, form intermolecular stacking interactions. Interaction energy calculations show that interactions can be as strong as -4.9 kcal mol(-1), but dependent on ring structure.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Chemical Communications",
title = "Stacking interactions of hydrogen-bridged rings - stronger than the stacking of benzene molecules",
volume = "51",
number = "65",
pages = "12989-12991",
doi = "10.1039/c5cc04139b"
}

Blagojević, J. P.,& Zarić, S. D.. (2015). Stacking interactions of hydrogen-bridged rings - stronger than the stacking of benzene molecules. in Chemical Communications
Royal Soc Chemistry, Cambridge., 51(65), 12989-12991.
https://doi.org/10.1039/c5cc04139b

Blagojević JP, Zarić SD. Stacking interactions of hydrogen-bridged rings - stronger than the stacking of benzene molecules. in Chemical Communications. 2015;51(65):12989-12991.
doi:10.1039/c5cc04139b .

Blagojević, Jelena P., Zarić, Snežana D., "Stacking interactions of hydrogen-bridged rings - stronger than the stacking of benzene molecules" in Chemical Communications, 51, no. 65 (2015):12989-12991,
https://doi.org/10.1039/c5cc04139b . .

TY  - DATA
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3425
PB  - Royal Soc Chemistry, Cambridge
T2  - Chemical Communications
T1  - Supplementary data for article: Blagojević, J. P.; Zarić, S. D. Stacking Interactions of Hydrogen-Bridged Rings-Stronger than the Stacking of Benzene Molecules. Chemical Communications 2015, 51 (65), 12989–12991. https://doi.org/10.1039/c5cc04139b
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3425
ER  - 

@misc{
author = "Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2015",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Chemical Communications",
title = "Supplementary data for article: Blagojević, J. P.; Zarić, S. D. Stacking Interactions of Hydrogen-Bridged Rings-Stronger than the Stacking of Benzene Molecules. Chemical Communications 2015, 51 (65), 12989–12991. https://doi.org/10.1039/c5cc04139b",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3425"
}

Blagojević, J. P.,& Zarić, S. D.. (2015). Supplementary data for article: Blagojević, J. P.; Zarić, S. D. Stacking Interactions of Hydrogen-Bridged Rings-Stronger than the Stacking of Benzene Molecules. Chemical Communications 2015, 51 (65), 12989–12991. https://doi.org/10.1039/c5cc04139b. in Chemical Communications
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3425

Blagojević JP, Zarić SD. Supplementary data for article: Blagojević, J. P.; Zarić, S. D. Stacking Interactions of Hydrogen-Bridged Rings-Stronger than the Stacking of Benzene Molecules. Chemical Communications 2015, 51 (65), 12989–12991. https://doi.org/10.1039/c5cc04139b. in Chemical Communications. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3425 .

Blagojević, Jelena P., Zarić, Snežana D., "Supplementary data for article: Blagojević, J. P.; Zarić, S. D. Stacking Interactions of Hydrogen-Bridged Rings-Stronger than the Stacking of Benzene Molecules. Chemical Communications 2015, 51 (65), 12989–12991. https://doi.org/10.1039/c5cc04139b" in Chemical Communications (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3425 .