Peer-Reviewed Journal Details
Mandatory Fields
Tiana, D;Francisco, E;Macchi, P;Sironi, A;Pendas, AM
2015
March
The Journal of Physical Chemistry A
An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M-2(CO)(8)](n) Systems
Validated
WOS: 3 ()
Optional Fields
AVERAGED FERMI HOLES EXPERIMENTAL CHARGE-DENSITY EXPERIMENTAL ELECTRON-DENSITY ENERGY DECOMPOSITION SCHEME MN-MN BOND CRYSTAL-STRUCTURE ORGANOMETALLIC COMPOUNDS 2-ELECTRON INTEGRATIONS DELOCALIZATION INDEXES DICOBALT OCTACARBONYL
119
2153
2160
The metalmetal interaction in policarbonyl metal clusters remains one of the most challenging and controversial issues in metalorganic 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 metalmetal interaction in dimetal polycarbonyl dimers, analyzing bridged (Co-2(CO)(8))), semibridged ([FeCo(CO)(8)](-)) and unbridged (Co-2(CO)(8), [Fe-2(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.
WASHINGTON
1089-5639
10.1021/acs.jpca.5b00070
Grant Details