Electron density of semi-bridging carbonyls. Metamorphosis of CO ligands observed via experimental and theoretical investigations on [FeCo(CO)(8)](-).
The electron density distribution in a transition-metal dimer containing a semibridging carbonyl is determined through experimental X-ray diffraction and quantum chemical computations. The changes occurring during the evolution from terminal to bridging coordinations are described by a "structure-correlation-like" approach and by a theoretical investigation along the conversion path. The smooth continuum of conformations observed in the solid state is explained in terms of the mutual interplay of direct M-M and M-CO and indirect M- - -M and M- - -C interactions, which can be characterized by interatomic delocalization indexes, within the framework of Quantum Theory of Atoms in Molecules.
Macchi
Piero
P
Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Università di Milano, via Venezian 21, 20133 Milan, Italy. piero@csmtbo.mi.cnr.it
Garlaschelli
Luigi
L
Sironi
Angelo
A