Electron Structure of Iron Chalcogenide Clusters {Fe3Q} from AIM and ELF Data: Effect of Hydrogen Atoms on Interatomic Interactions

The electronic structure of [Fe3(μ3-Q)(CO)9]2− and [(μ-H)2Fe3(μ3-Q)(CO)9] (Q = S, Se, and Te) complexes is studied with topological methods AIM and ELF. Fe−Fe bonds in [(μ-H)2Fe3(μ3-Q)(CO)9] complexes are shown to break down in the presence of H atoms.

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-01, Vol.113 (2), p.474-479
Main Authors: Rizhikov, Maxim R, Kozlova, Svetlana G, Konchenko, Sergei N
Format: Article
Language:English
Subjects:
A: Molecular Structure, Quantum Chemistry, General Theory
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Summary:The electronic structure of [Fe3(μ3-Q)(CO)9]2− and [(μ-H)2Fe3(μ3-Q)(CO)9] (Q = S, Se, and Te) complexes is studied with topological methods AIM and ELF. Fe−Fe bonds in [(μ-H)2Fe3(μ3-Q)(CO)9] complexes are shown to break down in the presence of H atoms.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp805941n