D. Antolovic, E. Davidson
Feb 18, 1987
Citations
0
Influential Citations
17
Citations
Journal
Journal of the American Chemical Society
Abstract
The molecular geometry and electronic structure of hydridocobalt tri- and tetracarbonyls were investigated, by means of ab initio Hartree-Fock calculations in a Gaussian basis set. Two conformations of the tetracarbonyl were found, both having the d/sup 8/, closed-shell electronic configuration. The tricarbonyl complex was found to possess a number of conformations, as well as several low-energy electronic configurations. They examine the geometry, frontier orbitals, and character of chemical bonds of these forms of HCo(CO)/sub 4/ and HCo(CO)/sub 3/, with the aim of determining their relevance to the catalytic activity of the compounds.