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 binary 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 vibrational spectroscopy. Where experimental results are available, the computed results show good agreement. A reinterpretation of the experimental IR and ESR spectra of Co(CP)(2) and Co(CO)(3) is proposed.