INFRARED-SPECTRA AND NORMAL-COORDINATE ANALYSIS OF A MODEL-COMPOUND FOR SUPEROXIDE-DISMUTASE

Infrared spectra have been measured and vibrational assignment are giv en for a new model compound of superoxide dismutase (SOD): [(tren)Cuim Zn(tren)](ClO4)(3) . CH3OH (where tren = tris(2-aminoethyl)amine, im = imidazolate). In order to check the empirical assignment, we have per formed a detailed normal coordinate analysis (NCA) based on a Urey-Bra dley force field. Due to introducing an appropriate set of internal co ordinates and force constants in the course of calculation, the agreem ent between the experimental and calculated frequencies is satisfactor y. (C) 1997 Elsevier Science B.V.