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Tiana D, Francisco E, Macchi P, et al. An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems. J Phys Chem A. 2015;119(10):2153-60doi: 10.1021/acs.jpca.5b00070.
Tiana, D., Francisco, E., Macchi, P., Sironi, A., & Martín Pendás, A. (2015). An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems. The journal of physical chemistry. A, 119(10), 2153-60. https://doi.org/10.1021/acs.jpca.5b00070
Tiana, Davide, et al. "An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems." The journal of physical chemistry. A vol. 119,10 (2015): 2153-60. doi: https://doi.org/10.1021/acs.jpca.5b00070
Tiana D, Francisco E, Macchi P, Sironi A, Martín Pendás A. An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems. J Phys Chem A. 2015 Mar 12;119(10):2153-60. doi: 10.1021/acs.jpca.5b00070. Epub 2015 Feb 25. PMID: 25662566.
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J Phys Chem A. 2015 Mar 12;119(10):2153-60. doi: 10.1021/acs.jpca.5b00070. Epub 2015 Feb 25.

An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems.

The journal of physical chemistry. A

Davide Tiana, E Francisco, P Macchi, Angelo Sironi, A Martín Pendás

Affiliations

  1. Department of Materials, University of Oxford , Parks Road, Oxford OX1 3PH, U.K.

PMID: 25662566 DOI: 10.1021/acs.jpca.5b00070

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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