The Effect of Bonds on the Dipole Moments for Octahedral [M()A3B3] Type Complexes [M() = Ti(), V(), Cr(), Co() and Ni() ; A = O or N; B = N, Cl or S]

摘要

A method for calculation of the contribution of ￥e bonding molecular orbitals to the dipole moments for octahedral (M(￥2)A3B3] type complexes has been developed [M(￥2) = Ti(￥2), V(￥2), Cr(￥2), Fe(￥2) or Co(￥2); A = O or N; B = N, S or Cl]. The contribution of ￥e bonding molecular orbitals to the dipole moments is found to be smaller than that of ￥ò bonding molecular orbitals but this contribution may not be negligible even for chelate complexes in which delocalization of ￥e electron is assumed. The calculated dipole moments (u = u￥ò + u￥e) are closer to the experimental values than those for the case where only ￥ò bonds are assumed to be formed.