An SCFndash;MSndash;Xagr; study of a series ofd1transition metal oxohalo complexes

摘要

A detailed study of the electronic structures of a series ofd1transition metal oxohalo complexes (MOXn)mminus;, where M = V, Nb, Cr, Mo, and W and X = F, Cl, and Br (n= 4 or 5), has been carried out by the SCFndash;MSndash;Xagr; method. The results provide values of thedndash;dtransition energies, and also give some understanding of the similarities and differences in bonding characteristics of the pentahyphen; and hexacoordinated complexes, and of the observed trends in thegand metal hyperfine interaction tensors in these series. The utility of the SCFndash;MSndash;Xagr; method in predicting trends in bonding and in ESR parameters in transition metal complexes is discussed and the results compared with those fromabinitomethods.