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 . .