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An analysis of unsupported triple and quadruple metal–metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method
Author(s) -
Ndambuki Sylvester,
Ziegler Tom
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24068
Subject(s) - homonuclear molecule , chemistry , valence (chemistry) , transition metal , atomic orbital , natural bond orbital , density functional theory , main group element , valence bond theory , metal , computational chemistry , triple bond , chemical bond , atomic physics , molecular orbital , molecule , quantum mechanics , physics , double bond , organic chemistry , catalysis , electron
We have applied a newly developed energy and density decomposition scheme to the study of unsupported multiple metal–metal bonds between two Group 6D transition elements. The new scheme combines the extended transition state (ETS) energy decomposition method (Ziegler and Rauk, Theor. Chim. Acta 1977, 46, 1) with the natural orbitals for chemical valence (NOCV) density decomposition theory (Michalak et al., J. Phys. Chem. A 2008, 112, 1933) within a single framework. The ETS–NOCV scheme is here applied to the quadruply metal–metal bonded complexes L 2 L′ 2 MML 2 L′ 2 (1σ 2 π 4 δ 2 ) and L 3 MML 3 with a metal triple bond(1σ 2 π 4 ). © 2012 Wiley Periodicals, Inc.