SEMIEMPIRICAL SCF CI INTERPRETATION OF THE ORIGIN OF THE CATALYTIC ACTIVITY OF TRANSITION METAL-MACROCYCLE COMPLEXES/

Semiempirical self-consistent field (SCF) and configuration interactio n (CI) calculations of the intermediate neglect of differential overla p (INDO) type are applied to the analysis of the electronic transition s of the hexaazacyclophane base and its Ni and Cu complexes. The groun d states ((1)A(g) for the ligand and Ni complex, B-2(1g) for the Cu co mplex) are planar structures of D-2h symmetry. The low-energy region o f the UV-visible spectra, whose analysis may help to recognize the cat alytic active sites of the complexes is associated with d --> d transi tions in the Ni complex, and M --> L charge transfer in the Cu complex .