Molecular orbital theory of organometallic compounds. Part XI. Electronic structures of the tricarbonylarenemetals of Group VI

Abstract

A molecular orbital study employing the Self Consistent Charge Method (SCCC) for the tricarbonylbenzenemetals of Group VI is reported. The calculated energy levels and orbital populations are shown to correlate well with observed trends in back-donation as evidenced by the i.r. spectra and dipole moments of these molecules. The trend in i.r. solvent effects observed by Brown and Hughes is shown to correlate well with the π* orbital population.