Av. Arbuznikov et M. Hendrickx, Quantum-chemical study of the geometric and electronic structure of the CoC2 molecule, CHEM P LETT, 320(5-6), 2000, pp. 575-581
DFT (B3LYP) calculations have been performed to study the CoC2 molecule in
its different geometric conformations and electronic states. The energies h
ave been refined using ab initio multiconfigurational CASSCF/CASPT2 calcula
tions. Both approaches are in a good semi-quantitative agreement between th
emselves and predict the symmetric triangular (C-2 nu) structure to be more
stable than the linear (C-infinity nu) conformation. The ground state has
been found to be a quartet, which can formally be regarded as an ionic Co2-C-2(2-) complex, resulting from a transfer of the two 4s electrons of the
cobalt atom to the 3 sigma(g) orbital of the C-2 ligand and distributing th
e remaining seven valence electrons over the split 3d orbitals. (C) 2000 El
sevier Science B.V. All rights reserved.