Experimental and theoretical studies of transition metal dithiolate and diselenolate

Abstract The results of comparative physical (especially ESR) studies of bis-benzene-1,2-dithiolate(bdt) and bis-benzene-1,2-diselenolate(bds) transition metal complexes are presented and analyzed in terms of the molecular and electronic structures of these transition metal complexes. The results of Extended Huckel molecular orbital calculations are presented and discussed, also, as an aid toward developing a better and more complete understanding of the magnetic studies presented. These calculations provide such information as the order of the electronic energy levels, composition and symmetries of the molecular orbitals, the total charge density distribution within the molecular complexes, and the charge density distribution within the orbital(s) which contain the unpaired electron(s).