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Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?
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SYSNO ASEP 0333119 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding? Title Vyplývají ze změn topologie elektronové hustoty také změny struktury? Author(s) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Gatti, C. (IT)Source Title Inorganic Chemistry. - : American Chemical Society - ISSN 0020-1669
Roč. 48, č. 23 (2009), s. 11024-11031Number of pages 8 s. Language eng - English Country US - United States Keywords bonding inmetal carbonyls ; domain averaged Fermi hole analysis ; topology of electron density Subject RIV CC - Organic Chemistry R&D Projects GA203/09/0118 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000272037500030 DOI 10.1021/ic901197b Annotation The analysis of domain averaged Fermi holes (DAFH) was applied to the elucidation of the nature of the bonding interactions in supported metal carbonyls, where multicenter bonding of the bridging ligands and direct metal-metal bonds are considered as possible alternatives. The main focus is directed on the detailed scrutiny of the possible impact of the changes in the topology of electron density induced by the systematic variation of the geometry of the studied carbonyls on the picture of the bonding provided by the visual description in terms of DAFH analysis. It has been shown that irrespective of the dramatic changes in the topology of electron density exemplified by the existence and/or the lack of direct metal- metal bond path, the DAFH picture of the bonding remains practically unaffected and in all cases consistently suggests that the bonding of the bridging ligands exhibits the typical features of delocalized 3c-2e bonding. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2010
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