Journal of Organometallic Chemistry, volume 961, pages 122249
Characterization of metal – metal and metal – ligand interactions in binuclear MnPt vinylidene complexes by molecular orbital and charge density analyses
Publication type: Journal Article
Publication date: 2022-03-01
Journal:
Journal of Organometallic Chemistry
Quartile SCImago
Q3
Quartile WOS
Q2
Impact factor: 2.3
ISSN: 0022328X
Materials Chemistry
Organic Chemistry
Biochemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
• DFT calculation of MnPt vinylidene complexes with phosphine ligands at Pt atom. • Charge decomposition analysis of donor-acceptor interaction between Mn-vinylidene ligand and Pt-diphosphine fragment. • Topological analysis of the metal–metal and metal–ligand interactions. • The indirect metal–metal interaction mediated by bridging vinylidene ligand. Density functional theory and the extended charge decomposition analysis (ECDA), the natural population analysis (NPA) as well as the quantum theory of atoms in molecules (QTAIM) were used to gain insight into the nature of metal–metal and metal–ligand interactions in binuclear manganese–platinum vinylidene complexes with phosphine ligands at the Pt atom: Cp(CO) 2 MnPt(μ-C=CHPh)(P-P) ( 1 P-P=(PPh 3 ) 2 , 2 P-P=dppm). The complexes 1 and 2 can be represented as π-complexes of the Pt-phosphine moiety ( M ) with the metalla-allene ligand Cp(CO) 2 Mn=C=CHPh ( L ). The substitution of PPh 3 groups at the Pt atom by dppm ligand leads to a growth of the L ← M back-interaction as the result of approaching the CO group at the Mn atom to the Pt atom induced by the decrease in steric disincentives caused by phosphine ligands. Topological analysis of the charge density points to the indirect metal – metal bonding mediated by a couple of the 2e-2c metal –carbon interactions and the semi-bridging coordinated carbonyl group.
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Shor A.M. et al. Characterization of metal – metal and metal – ligand interactions in binuclear MnPt vinylidene complexes by molecular orbital and charge density analyses // Journal of Organometallic Chemistry. 2022. Vol. 961. p. 122249.
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Shor A.M., Nasluzov V.A., Rubaylo A.I., Ivanova-Shor E.A. Characterization of metal – metal and metal – ligand interactions in binuclear MnPt vinylidene complexes by molecular orbital and charge density analyses // Journal of Organometallic Chemistry. 2022. Vol. 961. p. 122249.
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TY - JOUR
DO - 10.1016/j.jorganchem.2021.122249
UR - https://doi.org/10.1016%2Fj.jorganchem.2021.122249
TI - Characterization of metal – metal and metal – ligand interactions in binuclear MnPt vinylidene complexes by molecular orbital and charge density analyses
T2 - Journal of Organometallic Chemistry
AU - Shor, A M
AU - Nasluzov, V A
AU - Rubaylo, A I
AU - Ivanova-Shor, E A
PY - 2022
DA - 2022/03/01 00:00:00
PB - Elsevier
SP - 122249
VL - 961
SN - 0022-328X
ER -
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@article{2022,
author = {A M Shor and V A Nasluzov and A I Rubaylo and E A Ivanova-Shor},
title = {Characterization of metal – metal and metal – ligand interactions in binuclear MnPt vinylidene complexes by molecular orbital and charge density analyses},
journal = {Journal of Organometallic Chemistry},
year = {2022},
volume = {961},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016%2Fj.jorganchem.2021.122249},
pages = {122249},
doi = {10.1016/j.jorganchem.2021.122249}
}
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