An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M2(CO)8]n Systems

Davide Tiana; E. Francisco; P. Macchi; Angelo Sironi; A. Martín Pendás

doi:10.1021/acs.jpca.5b00070

An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M₂(CO)₈]ⁿ Systems

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

University of Oxford
University of Oviedo
University of Bern
University of Milan

Research output: Contribution to journal › Article › peer-review

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]^al) 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.

Original language	English
Pages (from-to)	2153-2160
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	119
Issue number	10
DOIs	https://doi.org/10.1021/acs.jpca.5b00070
Publication status	Published - 12 Mar 2015
Externally published	Yes

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title = "An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M2(CO)8]n Systems",

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]al) 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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doi = "10.1021/acs.jpca.5b00070",

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AU - Tiana, Davide

AU - Francisco, E.

AU - Macchi, P.

AU - Sironi, Angelo

AU - Martín Pendás, A.

PY - 2015/3/12

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AB - 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]al) 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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DO - 10.1021/acs.jpca.5b00070

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 10

ER -

An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M₂(CO)₈]ⁿ Systems

Abstract

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