MOLECULAR-STRUCTURE AND C-O STRETCH FREQUENCIES OF THE COBALT CARBONYLS CO(CO)(N), N=1, 4, AS STUDIED BY DENSITY-FUNCTIONAL THEORY

Gas-phase geometries and carbon-oxygen stretch frequencies for the bin ary cobalt carbonyl molecules CoCO, Co(CO)(2), Co(CO)(3), and Co(CO)(4 ) have been calculated using quantum chemical DFT methods. The results are compared to earlier experimental results from gas-matrix vibratio nal spectroscopy. Where experimental results are available, the comput ed results show good agreement. A reinterpretation of the experimental IR and ESR spectra of Co(CP)(2) and Co(CO)(3) is proposed.