AN SCF-MS-Xα STUDY OF A SERIES OF D1 TRANSITION METAL OXOHALO COMPLEXES

A detailed study of the electronic structures of a series of d1 transition metal oxohalo complexes (MOXn)m−, where M = V, Nb, Cr, Mo, and W and X = F, Cl, and Br (n = 4 or 5), has been carried out by the SCF–MS–Xα method. The results provide values of the d–d transition energies, and also give some understanding of the similarities and differences in bonding characteristics of the penta‐ and hexacoordinated complexes, and of the observed trends in the g and metal hyperfine interaction tensors in these series. The utility of the SCF–MS–Xα method in predicting trends in bonding and in ESR parameters in transition metal complexes is discussed and the results compared with those from ab inito methods.