Electronic structure of transition metal compounds: XXIII. Theoretical and spectroscopic investigations of heteroligand pentacarbonyl complexes of group via transition metals

Abstract

The electronic structures of a series of 18 transition metal pentacarbonyl complexes of the general formula M(CO) 5L (M  Cr, Mo, W; L  Me 2XYMe, Me 2XXMe 2; X  P, As; Y  S, Se; Me  CH 3) have been investigated by semiempirical calculations of the CNDO and INDO type and by various spectroscopic studies. Information concerning the ground state of the pentacarbonyl derivatives has been derived from 1H NMR, 31P NMR and IR data; He(I) photoelectron spectra in the outer valence region have been measured in order to study the nature of the cationic hole-states. Theoretical and experimental data are combined to give a detailed description of the electronic structure of the M(CO) 5L complexes.