A topological analysis of the bonding in [M2(CO)10] and [M3(μ-H)3(CO)12] complexes (M = Mn, Tc,
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- 作者：Juan F. Van der Maelen ; Javier A. Cabeza
- 关键词：Quantum theory of atoms in molecules (QTAIM) ; Electron localization function (ELF) ; Source function (SF) ; Transition metal carbonyl complexes ; Multicenter bonding
- 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
- 出版年：2016
- 出版时间：March 2016
- 年：2016
- 卷：135
- 期：3
- 全文大小：1,945 KB
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Javier A. Cabeza (2)
1. Departamento de Química Física y Analítica-CINN, Universidad de Oviedo-CSIC, 33071, Oviedo, Spain
2. Departamento de Química Orgánica e Inorgánica-IUQOEM and Centro de Innovación en Química Avanzada ORFEO-CINQA, Universidad de Oviedo-CSIC, 33071, Oviedo, Spain - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Theoretical and Computational Chemistry
Inorganic Chemistry
Organic Chemistry
Physical Chemistry - 出版者：Springer Berlin / Heidelberg
- ISSN：1432-2234
文摘
The M–M, M–H, and M–CO bonding interactions existing in the group 7 transition metal carbonyl complexes [M2(CO)10] and [M3(μ-H)3(CO)12] (M = Mn, Tc, Re) have been theoretically studied under the perspective of the Quantum Theory of Atoms in Molecules (QTAIM). Several local and integral topological properties of the electron density involved in these interactions, as well as the source function (SF) and the electron localization function, have been computed. The results confirm that the metal atoms in the binuclear [M2(CO)10] complexes are connected through a localized M–M bond that implicates little electron density (it increases from M = Mn to Tc and Re). On the other hand, such a bonding has not been found in the trinuclear [M3(μ-H)3(CO)12] complexes, which, instead, contain a 6c–6e bonding interaction delocalized over their six-membered M3(μ-H)3 ring, as revealed by the non-negligible non-bonding delocalization indexes. The existence of significant CO to M π-back-donation, slightly higher in the trinuclear clusters than in the binuclear complexes, is indicated by the M···OCO delocalization indexes and SF calculations.