TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Zarić, Snežana D.
AU  - Cornaton, Yann
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4267
AB  - The thermochemistry of the aminolysis of three methoxy Fischer carbenes, pentacarbonyl(phenylmethoxyalkylidene)chromium(0), molybdenum(0) and tungsten(0), was studied experimentally and theoretically with three amines, namely benzylamine, aniline and 3-pyrroline. Enthalpies of reactions were all determined by Isotherm Calorimetric Titration (ITC) in chlorobenzene at 298.15 K, which provided in almost all cases values of ΔrH larger than -15 kcal/mol suggesting energetically favourable transformations for all amines except aniline. No significant dependence of the enthalpy of reaction upon the nature of the metal atom of the carbene complex was found. Further ITC experiments confirmed the partial second-order reaction in amine. All COSMO-DFT computed enthalpies of reaction (spanning ca. -5.5 kcal/mol up to -20 kcal/mol) were found to be in excellent agreement with experimental values, while calculated Gibbs free energies suggested spontaneous processes for all reactions except the one with aniline.
PB  - Elsevier
T2  - Journal of Organometallic Chemistry
T1  - Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes
VL  - 929
SP  - 121582
DO  - 10.1016/j.jorganchem.2020.121582
ER  - 

@article{
author = "Milovanović, Milan R. and Zarić, Snežana D. and Cornaton, Yann and Đukić, Jean-Pierre",
year = "2020",
abstract = "The thermochemistry of the aminolysis of three methoxy Fischer carbenes, pentacarbonyl(phenylmethoxyalkylidene)chromium(0), molybdenum(0) and tungsten(0), was studied experimentally and theoretically with three amines, namely benzylamine, aniline and 3-pyrroline. Enthalpies of reactions were all determined by Isotherm Calorimetric Titration (ITC) in chlorobenzene at 298.15 K, which provided in almost all cases values of ΔrH larger than -15 kcal/mol suggesting energetically favourable transformations for all amines except aniline. No significant dependence of the enthalpy of reaction upon the nature of the metal atom of the carbene complex was found. Further ITC experiments confirmed the partial second-order reaction in amine. All COSMO-DFT computed enthalpies of reaction (spanning ca. -5.5 kcal/mol up to -20 kcal/mol) were found to be in excellent agreement with experimental values, while calculated Gibbs free energies suggested spontaneous processes for all reactions except the one with aniline.",
publisher = "Elsevier",
journal = "Journal of Organometallic Chemistry",
title = "Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes",
volume = "929",
pages = "121582",
doi = "10.1016/j.jorganchem.2020.121582"
}

Milovanović, M. R., Zarić, S. D., Cornaton, Y.,& Đukić, J.. (2020). Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes. in Journal of Organometallic Chemistry
Elsevier., 929, 121582.
https://doi.org/10.1016/j.jorganchem.2020.121582

Milovanović MR, Zarić SD, Cornaton Y, Đukić J. Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes. in Journal of Organometallic Chemistry. 2020;929:121582.
doi:10.1016/j.jorganchem.2020.121582 .

Milovanović, Milan R., Zarić, Snežana D., Cornaton, Yann, Đukić, Jean-Pierre, "Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes" in Journal of Organometallic Chemistry, 929 (2020):121582,
https://doi.org/10.1016/j.jorganchem.2020.121582 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Dherbassy, Quentin
AU  - Wencel‐Delord, Joanna
AU  - Colobert, Françoise
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4337
AB  - To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.
PB  - Wiley
T2  - ChemPhysChem
T1  - The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study
VL  - 21
IS  - 18
SP  - 2136
EP  - 2142
DO  - 10.1002/cphc.202000560
ER  - 

@article{
author = "Milovanović, Milan R. and Dherbassy, Quentin and Wencel‐Delord, Joanna and Colobert, Françoise and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2020",
abstract = "To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.",
publisher = "Wiley",
journal = "ChemPhysChem",
title = "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study",
volume = "21",
number = "18",
pages = "2136-2142",
doi = "10.1002/cphc.202000560"
}

Milovanović, M. R., Dherbassy, Q., Wencel‐Delord, J., Colobert, F., Zarić, S. D.,& Đukić, J.. (2020). The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem
Wiley., 21(18), 2136-2142.
https://doi.org/10.1002/cphc.202000560

Milovanović MR, Dherbassy Q, Wencel‐Delord J, Colobert F, Zarić SD, Đukić J. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem. 2020;21(18):2136-2142.
doi:10.1002/cphc.202000560 .

Milovanović, Milan R., Dherbassy, Quentin, Wencel‐Delord, Joanna, Colobert, Françoise, Zarić, Snežana D., Đukić, Jean-Pierre, "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study" in ChemPhysChem, 21, no. 18 (2020):2136-2142,
https://doi.org/10.1002/cphc.202000560 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Dherbassy, Quentin
AU  - Wencel‐Delord, Joanna
AU  - Colobert, Françoise
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4339
AB  - To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.
PB  - Wiley
T2  - ChemPhysChem
T1  - The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study
VL  - 21
IS  - 18
SP  - 2136
EP  - 2142
DO  - 10.1002/cphc.202000560
ER  - 

@article{
author = "Milovanović, Milan R. and Dherbassy, Quentin and Wencel‐Delord, Joanna and Colobert, Françoise and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2020",
abstract = "To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.",
publisher = "Wiley",
journal = "ChemPhysChem",
title = "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study",
volume = "21",
number = "18",
pages = "2136-2142",
doi = "10.1002/cphc.202000560"
}

Milovanović, M. R., Dherbassy, Q., Wencel‐Delord, J., Colobert, F., Zarić, S. D.,& Đukić, J.. (2020). The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem
Wiley., 21(18), 2136-2142.
https://doi.org/10.1002/cphc.202000560

Milovanović MR, Dherbassy Q, Wencel‐Delord J, Colobert F, Zarić SD, Đukić J. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem. 2020;21(18):2136-2142.
doi:10.1002/cphc.202000560 .

Milovanović, Milan R., Dherbassy, Quentin, Wencel‐Delord, Joanna, Colobert, Françoise, Zarić, Snežana D., Đukić, Jean-Pierre, "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study" in ChemPhysChem, 21, no. 18 (2020):2136-2142,
https://doi.org/10.1002/cphc.202000560 . .

TY  - DATA
AU  - Milovanović, Milan R.
AU  - Dherbassy, Quentin
AU  - Wencel‐Delord, Joanna
AU  - Colobert, Françoise
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4346
PB  - Wiley
T2  - ChemPhysChem
T1  - Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.
VL  - 21
IS  - 18
SP  - 2136
EP  - 2142
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4346
ER  - 

@misc{
author = "Milovanović, Milan R. and Dherbassy, Quentin and Wencel‐Delord, Joanna and Colobert, Françoise and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2020",
publisher = "Wiley",
journal = "ChemPhysChem",
title = "Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.",
volume = "21",
number = "18",
pages = "2136-2142",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4346"
}

Milovanović, M. R., Dherbassy, Q., Wencel‐Delord, J., Colobert, F., Zarić, S. D.,& Đukić, J.. (2020). Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.. in ChemPhysChem
Wiley., 21(18), 2136-2142.
https://hdl.handle.net/21.15107/rcub_cherry_4346

Milovanović MR, Dherbassy Q, Wencel‐Delord J, Colobert F, Zarić SD, Đukić J. Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.. in ChemPhysChem. 2020;21(18):2136-2142.
https://hdl.handle.net/21.15107/rcub_cherry_4346 .

Milovanović, Milan R., Dherbassy, Quentin, Wencel‐Delord, Joanna, Colobert, Françoise, Zarić, Snežana D., Đukić, Jean-Pierre, "Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560." in ChemPhysChem, 21, no. 18 (2020):2136-2142,
https://hdl.handle.net/21.15107/rcub_cherry_4346 .

TY  - JOUR
AU  - Milovanović, Milan R.
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
ER  - 

@article{
author = "Milovanović, Milan R. 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"
}

Milovanović, M. R., 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

Milovanović MR, 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 .

Milovanović, Milan R., 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 . .

TY  - DATA
AU  - Milovanović, Milan R.
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
ER  - 

@misc{
author = "Milovanović, Milan R. 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"
}

Milovanović, M. R., 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

Milovanović MR, 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 .

Milovanović, Milan R., 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 . .

TY  - DATA
AU  - Milovanović, Milan R.
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 R. 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. R., 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 MR, 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 R., 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 .

TY  - JOUR
AU  - Binh, Dang Ho
AU  - Milovanović, Milan R.
AU  - Puertes-Mico, Julia
AU  - Hamdaoui, Mustapha
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2571
AB  - The computation of metal-silyl interaction energies indicates the existence of situations in which the silyl group behaves as a Z-type ligand according to the Green method of covalent-bond classification. There is a scale of relative intrinsic silylicity , defined as the ratio of the intrinsic silyl-to-triflate interaction energy of a silyltriflate as a reference compound relative to the silyl-to-metal interaction of given complex, that can reveal in a straightforward manner the propensity of SiR3 groups to behave chemically as metal-bound silylium ions, namely, [SiR3](+). Emblematic cases, either taken from the Cambridge Structural Database (CSD) or constructed for the purpose of this study, were also investigated from the viewpoints of extended transition-state natural orbitals for chemical valence (ETS-NOCV) and quantum theory of atoms in molecules (QTAIM) analyses. It is shown in the case of POBMUPwhich is the iridium 1,3-bis[(di-tert-butylphosphino)oxy]benzene (POCOP) complex isolated by Brookhart etal.how slight variations of molecular charge and structure can drastically affect the relative intrinsic silylicity of the SiEt3 group that is weakly bonded to the hydrido-iridium motif.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Is the R3Si Moiety in Metal-Silyl Complexes a Z ligand? AnAnswer from the Interaction Energy
VL  - 23
IS  - 67
SP  - 17058
EP  - 17069
DO  - 10.1002/chem.201703373
ER  - 

@article{
author = "Binh, Dang Ho and Milovanović, Milan R. and Puertes-Mico, Julia and Hamdaoui, Mustapha and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2017",
abstract = "The computation of metal-silyl interaction energies indicates the existence of situations in which the silyl group behaves as a Z-type ligand according to the Green method of covalent-bond classification. There is a scale of relative intrinsic silylicity , defined as the ratio of the intrinsic silyl-to-triflate interaction energy of a silyltriflate as a reference compound relative to the silyl-to-metal interaction of given complex, that can reveal in a straightforward manner the propensity of SiR3 groups to behave chemically as metal-bound silylium ions, namely, [SiR3](+). Emblematic cases, either taken from the Cambridge Structural Database (CSD) or constructed for the purpose of this study, were also investigated from the viewpoints of extended transition-state natural orbitals for chemical valence (ETS-NOCV) and quantum theory of atoms in molecules (QTAIM) analyses. It is shown in the case of POBMUPwhich is the iridium 1,3-bis[(di-tert-butylphosphino)oxy]benzene (POCOP) complex isolated by Brookhart etal.how slight variations of molecular charge and structure can drastically affect the relative intrinsic silylicity of the SiEt3 group that is weakly bonded to the hydrido-iridium motif.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Is the R3Si Moiety in Metal-Silyl Complexes a Z ligand? AnAnswer from the Interaction Energy",
volume = "23",
number = "67",
pages = "17058-17069",
doi = "10.1002/chem.201703373"
}

Binh, D. H., Milovanović, M. R., Puertes-Mico, J., Hamdaoui, M., Zarić, S. D.,& Đukić, J.. (2017). Is the R3Si Moiety in Metal-Silyl Complexes a Z ligand? AnAnswer from the Interaction Energy. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(67), 17058-17069.
https://doi.org/10.1002/chem.201703373

Binh DH, Milovanović MR, Puertes-Mico J, Hamdaoui M, Zarić SD, Đukić J. Is the R3Si Moiety in Metal-Silyl Complexes a Z ligand? AnAnswer from the Interaction Energy. in Chemistry. A European Journal. 2017;23(67):17058-17069.
doi:10.1002/chem.201703373 .

Binh, Dang Ho, Milovanović, Milan R., Puertes-Mico, Julia, Hamdaoui, Mustapha, Zarić, Snežana D., Đukić, Jean-Pierre, "Is the R3Si Moiety in Metal-Silyl Complexes a Z ligand? AnAnswer from the Interaction Energy" in Chemistry. A European Journal, 23, no. 67 (2017):17058-17069,
https://doi.org/10.1002/chem.201703373 . .

TY  - JOUR
AU  - Binh, Dang Ho
AU  - Milovanović, Milan R.
AU  - Puertes-Mico, Julia
AU  - Hamdaoui, Mustapha
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3054
AB  - The computation of metal-silyl interaction energies indicates the existence of situations in which the silyl group behaves as a Z-type ligand according to the Green method of covalent-bond classification. There is a scale of relative intrinsic silylicity , defined as the ratio of the intrinsic silyl-to-triflate interaction energy of a silyltriflate as a reference compound relative to the silyl-to-metal interaction of given complex, that can reveal in a straightforward manner the propensity of SiR3 groups to behave chemically as metal-bound silylium ions, namely, [SiR3](+). Emblematic cases, either taken from the Cambridge Structural Database (CSD) or constructed for the purpose of this study, were also investigated from the viewpoints of extended transition-state natural orbitals for chemical valence (ETS-NOCV) and quantum theory of atoms in molecules (QTAIM) analyses. It is shown in the case of POBMUPwhich is the iridium 1,3-bis[(di-tert-butylphosphino)oxy]benzene (POCOP) complex isolated by Brookhart etal.how slight variations of molecular charge and structure can drastically affect the relative intrinsic silylicity of the SiEt3 group that is weakly bonded to the hydrido-iridium motif.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Is the R 3 Si Moiety in Metal–Silyl Complexes a Z ligand? An Answer from the Interaction Energy
VL  - 23
IS  - 67
SP  - 17058
EP  - 17069
DO  - 10.1002/chem.201703373
ER  - 

@article{
author = "Binh, Dang Ho and Milovanović, Milan R. and Puertes-Mico, Julia and Hamdaoui, Mustapha and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2017",
abstract = "The computation of metal-silyl interaction energies indicates the existence of situations in which the silyl group behaves as a Z-type ligand according to the Green method of covalent-bond classification. There is a scale of relative intrinsic silylicity , defined as the ratio of the intrinsic silyl-to-triflate interaction energy of a silyltriflate as a reference compound relative to the silyl-to-metal interaction of given complex, that can reveal in a straightforward manner the propensity of SiR3 groups to behave chemically as metal-bound silylium ions, namely, [SiR3](+). Emblematic cases, either taken from the Cambridge Structural Database (CSD) or constructed for the purpose of this study, were also investigated from the viewpoints of extended transition-state natural orbitals for chemical valence (ETS-NOCV) and quantum theory of atoms in molecules (QTAIM) analyses. It is shown in the case of POBMUPwhich is the iridium 1,3-bis[(di-tert-butylphosphino)oxy]benzene (POCOP) complex isolated by Brookhart etal.how slight variations of molecular charge and structure can drastically affect the relative intrinsic silylicity of the SiEt3 group that is weakly bonded to the hydrido-iridium motif.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Is the R 3 Si Moiety in Metal–Silyl Complexes a Z ligand? An Answer from the Interaction Energy",
volume = "23",
number = "67",
pages = "17058-17069",
doi = "10.1002/chem.201703373"
}

Binh, D. H., Milovanović, M. R., Puertes-Mico, J., Hamdaoui, M., Zarić, S. D.,& Đukić, J.. (2017). Is the R 3 Si Moiety in Metal–Silyl Complexes a Z ligand? An Answer from the Interaction Energy. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(67), 17058-17069.
https://doi.org/10.1002/chem.201703373

Binh DH, Milovanović MR, Puertes-Mico J, Hamdaoui M, Zarić SD, Đukić J. Is the R 3 Si Moiety in Metal–Silyl Complexes a Z ligand? An Answer from the Interaction Energy. in Chemistry - A European Journal. 2017;23(67):17058-17069.
doi:10.1002/chem.201703373 .

Binh, Dang Ho, Milovanović, Milan R., Puertes-Mico, Julia, Hamdaoui, Mustapha, Zarić, Snežana D., Đukić, Jean-Pierre, "Is the R 3 Si Moiety in Metal–Silyl Complexes a Z ligand? An Answer from the Interaction Energy" in Chemistry - A European Journal, 23, no. 67 (2017):17058-17069,
https://doi.org/10.1002/chem.201703373 . .

TY  - DATA
AU  - Binh, Dang Ho
AU  - Milovanović, Milan R.
AU  - Puertes-Mico, Julia
AU  - Hamdaoui, Mustapha
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3056
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Supplementary data for article: Binh, D. H.; Milovanović, M.; Puertes-Mico, J.; Hamdaoui, M.; Zarić, S. D.; Djukic, J.-P. Is the R 3 Si Moiety in Metal–Silyl Complexes a Z Ligand? An Answer from the Interaction Energy. Chemistry - A European Journal 2017, 23 (67), 17058–17069. https://doi.org/10.1002/chem.201703373
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3056
ER  - 

@misc{
author = "Binh, Dang Ho and Milovanović, Milan R. and Puertes-Mico, Julia and Hamdaoui, Mustapha and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2017",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Supplementary data for article: Binh, D. H.; Milovanović, M.; Puertes-Mico, J.; Hamdaoui, M.; Zarić, S. D.; Djukic, J.-P. Is the R 3 Si Moiety in Metal–Silyl Complexes a Z Ligand? An Answer from the Interaction Energy. Chemistry - A European Journal 2017, 23 (67), 17058–17069. https://doi.org/10.1002/chem.201703373",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3056"
}

Binh, D. H., Milovanović, M. R., Puertes-Mico, J., Hamdaoui, M., Zarić, S. D.,& Đukić, J.. (2017). Supplementary data for article: Binh, D. H.; Milovanović, M.; Puertes-Mico, J.; Hamdaoui, M.; Zarić, S. D.; Djukic, J.-P. Is the R 3 Si Moiety in Metal–Silyl Complexes a Z Ligand? An Answer from the Interaction Energy. Chemistry - A European Journal 2017, 23 (67), 17058–17069. https://doi.org/10.1002/chem.201703373. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3056

Binh DH, Milovanović MR, Puertes-Mico J, Hamdaoui M, Zarić SD, Đukić J. Supplementary data for article: Binh, D. H.; Milovanović, M.; Puertes-Mico, J.; Hamdaoui, M.; Zarić, S. D.; Djukic, J.-P. Is the R 3 Si Moiety in Metal–Silyl Complexes a Z Ligand? An Answer from the Interaction Energy. Chemistry - A European Journal 2017, 23 (67), 17058–17069. https://doi.org/10.1002/chem.201703373. in Chemistry - A European Journal. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3056 .

Binh, Dang Ho, Milovanović, Milan R., Puertes-Mico, Julia, Hamdaoui, Mustapha, Zarić, Snežana D., Đukić, Jean-Pierre, "Supplementary data for article: Binh, D. H.; Milovanović, M.; Puertes-Mico, J.; Hamdaoui, M.; Zarić, S. D.; Djukic, J.-P. Is the R 3 Si Moiety in Metal–Silyl Complexes a Z Ligand? An Answer from the Interaction Energy. Chemistry - A European Journal 2017, 23 (67), 17058–17069. https://doi.org/10.1002/chem.201703373" in Chemistry - A European Journal (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3056 .

TY  - JOUR
AU  - Petrović, Predrag
AU  - Grimme, Stefan
AU  - Zarić, Snežana D.
AU  - Pfeffer, Michel
AU  - Đukić, Jean-Pierre
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1806
AB  - Self-aggregation in water of anti-cancer agents such as oxaliplatin (1) or its palladium-containing parent (2) is suspected to be the main reason for the exceptional resistance of concentrated infusions of these complexes to hydrolysis; this hypothesis, i.e. the self-association of metal chelates, was investigated in a systematic manner by experimental and theoretical means. H-1 diffusion-ordered NMR spectroscopy (DOSY NMR) and UV-visible absorption titration were inconclusive as to the formation of a dimer of 1 in water or DMSO. Further isothermal titration calorimetry (ITC) methods allowed the accurate determination of the enthalpy of formation of only the homodimer [2](2) and putative heterodimer [1.2] together with an estimation of the formation constants, which indicate that dimer formation is not a spontaneous process in solution, whereas electrospray ESI mass spectroscopy tends to suggest the contrary in the gas phase. A dispersion-corrected DFT method, i. e. DFT-D (BLYP-D3), was used to model the aggregation in solution (COSMO) and to investigate the assisting role of London force in the cohesion of bimolecular aggregates. The concordance of experimental and theoretical thermodynamic parameters was judged reasonably even though the treatment of solvation by conventional continuum models does not account for specific interactions of the solute with molecules of solvent; nonetheless these results outline the importance of dispersion, a.k.a. London force. The role of the latter was further stressed by computing the affinities of 1 and 2 for the lipophilic cavity of cucurbit[7]uril in modeled water (COSMO-RS), which were preliminarily determined experimentally by ITC methods using pure water as solvent. From our investigations carried out in pure water the connection between the notorious chemical stability of "concentrated'' infusions of 1 in aqueous media and the formation of oligomers remains unsettled.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Experimental and theoretical investigations of the self-association of oxaliplatin
VL  - 16
IS  - 28
SP  - 14688
EP  - 14698
DO  - 10.1039/c4cp01500b
ER  - 

@article{
author = "Petrović, Predrag and Grimme, Stefan and Zarić, Snežana D. and Pfeffer, Michel and Đukić, Jean-Pierre",
year = "2014",
abstract = "Self-aggregation in water of anti-cancer agents such as oxaliplatin (1) or its palladium-containing parent (2) is suspected to be the main reason for the exceptional resistance of concentrated infusions of these complexes to hydrolysis; this hypothesis, i.e. the self-association of metal chelates, was investigated in a systematic manner by experimental and theoretical means. H-1 diffusion-ordered NMR spectroscopy (DOSY NMR) and UV-visible absorption titration were inconclusive as to the formation of a dimer of 1 in water or DMSO. Further isothermal titration calorimetry (ITC) methods allowed the accurate determination of the enthalpy of formation of only the homodimer [2](2) and putative heterodimer [1.2] together with an estimation of the formation constants, which indicate that dimer formation is not a spontaneous process in solution, whereas electrospray ESI mass spectroscopy tends to suggest the contrary in the gas phase. A dispersion-corrected DFT method, i. e. DFT-D (BLYP-D3), was used to model the aggregation in solution (COSMO) and to investigate the assisting role of London force in the cohesion of bimolecular aggregates. The concordance of experimental and theoretical thermodynamic parameters was judged reasonably even though the treatment of solvation by conventional continuum models does not account for specific interactions of the solute with molecules of solvent; nonetheless these results outline the importance of dispersion, a.k.a. London force. The role of the latter was further stressed by computing the affinities of 1 and 2 for the lipophilic cavity of cucurbit[7]uril in modeled water (COSMO-RS), which were preliminarily determined experimentally by ITC methods using pure water as solvent. From our investigations carried out in pure water the connection between the notorious chemical stability of "concentrated'' infusions of 1 in aqueous media and the formation of oligomers remains unsettled.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Experimental and theoretical investigations of the self-association of oxaliplatin",
volume = "16",
number = "28",
pages = "14688-14698",
doi = "10.1039/c4cp01500b"
}

Petrović, P., Grimme, S., Zarić, S. D., Pfeffer, M.,& Đukić, J.. (2014). Experimental and theoretical investigations of the self-association of oxaliplatin. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 16(28), 14688-14698.
https://doi.org/10.1039/c4cp01500b

Petrović P, Grimme S, Zarić SD, Pfeffer M, Đukić J. Experimental and theoretical investigations of the self-association of oxaliplatin. in Physical Chemistry Chemical Physics. 2014;16(28):14688-14698.
doi:10.1039/c4cp01500b .

Petrović, Predrag, Grimme, Stefan, Zarić, Snežana D., Pfeffer, Michel, Đukić, Jean-Pierre, "Experimental and theoretical investigations of the self-association of oxaliplatin" in Physical Chemistry Chemical Physics, 16, no. 28 (2014):14688-14698,
https://doi.org/10.1039/c4cp01500b . .

TY  - JOUR
AU  - Đukić, Jean-Pierre
AU  - Boulho, Cedric
AU  - Sredojević, Dušan N.
AU  - Scheeren, Carla
AU  - Zarić, Snežana D.
AU  - Ricard, Louis
AU  - Pfeffer, Michel
PY  - 2009
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1027
AB  - The stereospecificity of ligand exchange at the Ir-III centre of a cycloiridium arenetricarbonylchromium complex has been established experimentally by various analytical methods as well as by X-ray diffraction structural analysis and computational investigations. Two new cases of phenyl and methyl iridium(III) complexes have been prepared by reaction of (S-p*,R-Ir*)- chlorido(2-[(tricarbonyl)(eta(6)-phenylene-kappa C-1)chromium(0)]pyridine-kappa N) (pentamethylcyclopentadienyl)iridium(III) with PhMgBr and MeMgBr. The determining influence of electrostatic repulsion has been established by means of density functional theory at the Becke-Perdew/TZP(ZORA) level by using, among other means, energy partitioning analysis. It is also shown that the Cr(CO)(3) fragment is likely to ease the ionic cleavage of the Ir-Cl bond in chlorido cycloiridium tricarbonylchromium complexes in a way similar to that already established for the solvolysis of benzyl halide complexes, that is, through a direct interaction of the CP centre with the cationic Ir-III centre.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - The Stereospecific Ligand Exchange at a Pseudo-Benzylic T-4 Iridium Centre in Planar-Chiral Cycloiridium (eta(6)-Arene)tricarbonylchromium Complexes
VL  - 15
IS  - 41
SP  - 10830
EP  - 10842
DO  - 10.1002/chem.200901344
ER  - 

@article{
author = "Đukić, Jean-Pierre and Boulho, Cedric and Sredojević, Dušan N. and Scheeren, Carla and Zarić, Snežana D. and Ricard, Louis and Pfeffer, Michel",
year = "2009",
abstract = "The stereospecificity of ligand exchange at the Ir-III centre of a cycloiridium arenetricarbonylchromium complex has been established experimentally by various analytical methods as well as by X-ray diffraction structural analysis and computational investigations. Two new cases of phenyl and methyl iridium(III) complexes have been prepared by reaction of (S-p*,R-Ir*)- chlorido(2-[(tricarbonyl)(eta(6)-phenylene-kappa C-1)chromium(0)]pyridine-kappa N) (pentamethylcyclopentadienyl)iridium(III) with PhMgBr and MeMgBr. The determining influence of electrostatic repulsion has been established by means of density functional theory at the Becke-Perdew/TZP(ZORA) level by using, among other means, energy partitioning analysis. It is also shown that the Cr(CO)(3) fragment is likely to ease the ionic cleavage of the Ir-Cl bond in chlorido cycloiridium tricarbonylchromium complexes in a way similar to that already established for the solvolysis of benzyl halide complexes, that is, through a direct interaction of the CP centre with the cationic Ir-III centre.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "The Stereospecific Ligand Exchange at a Pseudo-Benzylic T-4 Iridium Centre in Planar-Chiral Cycloiridium (eta(6)-Arene)tricarbonylchromium Complexes",
volume = "15",
number = "41",
pages = "10830-10842",
doi = "10.1002/chem.200901344"
}

Đukić, J., Boulho, C., Sredojević, D. N., Scheeren, C., Zarić, S. D., Ricard, L.,& Pfeffer, M.. (2009). The Stereospecific Ligand Exchange at a Pseudo-Benzylic T-4 Iridium Centre in Planar-Chiral Cycloiridium (eta(6)-Arene)tricarbonylchromium Complexes. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 15(41), 10830-10842.
https://doi.org/10.1002/chem.200901344

Đukić J, Boulho C, Sredojević DN, Scheeren C, Zarić SD, Ricard L, Pfeffer M. The Stereospecific Ligand Exchange at a Pseudo-Benzylic T-4 Iridium Centre in Planar-Chiral Cycloiridium (eta(6)-Arene)tricarbonylchromium Complexes. in Chemistry. A European Journal. 2009;15(41):10830-10842.
doi:10.1002/chem.200901344 .

Đukić, Jean-Pierre, Boulho, Cedric, Sredojević, Dušan N., Scheeren, Carla, Zarić, Snežana D., Ricard, Louis, Pfeffer, Michel, "The Stereospecific Ligand Exchange at a Pseudo-Benzylic T-4 Iridium Centre in Planar-Chiral Cycloiridium (eta(6)-Arene)tricarbonylchromium Complexes" in Chemistry. A European Journal, 15, no. 41 (2009):10830-10842,
https://doi.org/10.1002/chem.200901344 . .

TY  - JOUR
AU  - Scheeren, Carla
AU  - Maasarani, Fida
AU  - Hijazi, Akram
AU  - Đukić, Jean-Pierre
AU  - Pfeffer, Michel
AU  - Zarić, Snežana D.
AU  - Le Goff, Xavier-Frederic
AU  - Ricard, Louis
PY  - 2007
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/843
AB  - The reactivity of a set of prototypical (eta(6)-arene)tricarbonylchromium complexes bearing amino, oxazolyl, and pyridyl ancillary ligands versus [Cp*RhCl2](2) and [Cp*IrCl2](2) has been investigated. Successful cyclometalation reactions were achieved essentially in the presence of hydrated sodium acetate with planar-prochiral 2-phenylpyridine and 3-methyl-2-phenylpyridine complexes with yields ranging from 60% to 92%. The most salient feature of the reported reactions is their stereoselectivity, as the only diastereomers to be produced are those with the Rh- and Ir-bound chloro ligand located trans with respect to the Cr(CO)(3). According to X-ray diffraction analyses, a relative rac-(pR,T-4-S) configuration may be assigned to the complexes: the Cp* ligand sits unexpectedly syn with respect to the tricarbonylmetal moiety. Introduction of the Cr(CO)(3) moiety by treatment of cycloiridated 2-phenylpyridine with tricarbonyl(eta(6)-naphthalene)chromium resulted in a unique diastereomer of the same relative configuration. Quantum calculations using the density functional theory were carried out on models of syn and trans-chloro isomers. Owing to strong electrostatic repulsion between the chloro ligand and the Cr(CO)(3) moiety, the syn-chloro isomers were found less stable by 7-8 kcal/mol than the trans counterparts, suggesting that cyclorhodation and cycloiridation reactions are thermodynamically controlled.
PB  - Amer Chemical Soc, Washington
T2  - Organometallics
T1  - Stereoselective "electrophilic" cyclometalation of planar-prochiral (eta(6)-arene)tricarbonylchromium complexes with asymmetric metal centers: pseudo-T-4 [Cp*RhCl2](2) and [Cp*IrCl2](2)
VL  - 26
IS  - 14
SP  - 3336
EP  - 3345
DO  - 10.1021/om070170l
ER  - 

@article{
author = "Scheeren, Carla and Maasarani, Fida and Hijazi, Akram and Đukić, Jean-Pierre and Pfeffer, Michel and Zarić, Snežana D. and Le Goff, Xavier-Frederic and Ricard, Louis",
year = "2007",
abstract = "The reactivity of a set of prototypical (eta(6)-arene)tricarbonylchromium complexes bearing amino, oxazolyl, and pyridyl ancillary ligands versus [Cp*RhCl2](2) and [Cp*IrCl2](2) has been investigated. Successful cyclometalation reactions were achieved essentially in the presence of hydrated sodium acetate with planar-prochiral 2-phenylpyridine and 3-methyl-2-phenylpyridine complexes with yields ranging from 60% to 92%. The most salient feature of the reported reactions is their stereoselectivity, as the only diastereomers to be produced are those with the Rh- and Ir-bound chloro ligand located trans with respect to the Cr(CO)(3). According to X-ray diffraction analyses, a relative rac-(pR,T-4-S) configuration may be assigned to the complexes: the Cp* ligand sits unexpectedly syn with respect to the tricarbonylmetal moiety. Introduction of the Cr(CO)(3) moiety by treatment of cycloiridated 2-phenylpyridine with tricarbonyl(eta(6)-naphthalene)chromium resulted in a unique diastereomer of the same relative configuration. Quantum calculations using the density functional theory were carried out on models of syn and trans-chloro isomers. Owing to strong electrostatic repulsion between the chloro ligand and the Cr(CO)(3) moiety, the syn-chloro isomers were found less stable by 7-8 kcal/mol than the trans counterparts, suggesting that cyclorhodation and cycloiridation reactions are thermodynamically controlled.",
publisher = "Amer Chemical Soc, Washington",
journal = "Organometallics",
title = "Stereoselective "electrophilic" cyclometalation of planar-prochiral (eta(6)-arene)tricarbonylchromium complexes with asymmetric metal centers: pseudo-T-4 [Cp*RhCl2](2) and [Cp*IrCl2](2)",
volume = "26",
number = "14",
pages = "3336-3345",
doi = "10.1021/om070170l"
}

Scheeren, C., Maasarani, F., Hijazi, A., Đukić, J., Pfeffer, M., Zarić, S. D., Le Goff, X.,& Ricard, L.. (2007). Stereoselective "electrophilic" cyclometalation of planar-prochiral (eta(6)-arene)tricarbonylchromium complexes with asymmetric metal centers: pseudo-T-4 [Cp*RhCl2](2) and [Cp*IrCl2](2). in Organometallics
Amer Chemical Soc, Washington., 26(14), 3336-3345.
https://doi.org/10.1021/om070170l

Scheeren C, Maasarani F, Hijazi A, Đukić J, Pfeffer M, Zarić SD, Le Goff X, Ricard L. Stereoselective "electrophilic" cyclometalation of planar-prochiral (eta(6)-arene)tricarbonylchromium complexes with asymmetric metal centers: pseudo-T-4 [Cp*RhCl2](2) and [Cp*IrCl2](2). in Organometallics. 2007;26(14):3336-3345.
doi:10.1021/om070170l .

Scheeren, Carla, Maasarani, Fida, Hijazi, Akram, Đukić, Jean-Pierre, Pfeffer, Michel, Zarić, Snežana D., Le Goff, Xavier-Frederic, Ricard, Louis, "Stereoselective "electrophilic" cyclometalation of planar-prochiral (eta(6)-arene)tricarbonylchromium complexes with asymmetric metal centers: pseudo-T-4 [Cp*RhCl2](2) and [Cp*IrCl2](2)" in Organometallics, 26, no. 14 (2007):3336-3345,
https://doi.org/10.1021/om070170l . .