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An Interacting Quantum Atoms analysis of the Metal-Metal Bond in [M2(CO)8]n Systems
Type of publication
Peer-reviewed
Publikationsform
Original article (peer-reviewed)
Publication date
2015
Author
Tiana Davide, Francisco Evelio, Macchi Piero, Sironi Angelo, Martin Pendas Angel,
Project
Properties of metal-organic materials from accurate electron density determination
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Original article (peer-reviewed)
Journal
Journal of Physical Chemistry A
Volume (Issue)
119
Page(s)
2153 - 2160
Title of proceedings
Journal of Physical Chemistry A
DOI
10.1021/acs.jpca.5b00070
Open Access
URL
http://boris.unibe.ch/id/eprint/73112
Type of Open Access
Repository (Green Open Access)
Abstract
The metal−metal interaction in policarbonyl metal clusters remains one of the most challenging and controversial issues in metal−organic chemistry, being at heart of a generalized understanding of chemical bonding and of specific applications of these molecules. In this work, the interacting quantum atoms (IQA) approach is used to study the metal−metal interaction in dimetal polycarbonyl dimers, analyzing bridged (Co2(CO)8)), semibridged ([FeCo(CO)8]−) and unbridged (Co2(CO)8, [Fe2(CO)8]2−) clusters. In all systems, a delocalized covalent bond is found to occur, involving the metals and the carbonyls, but the global stability of the dimers mainly originates from the Coulombic attraction between the metals and the oxygens.
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