Infrared spectra and normal coordinate analysis of a model compound for superoxide dismutase

摘要

Infrared spectra have been measured and vibrational assignment are given for a new model compound of superoxide dismutase (SOD): [(tren)CuimZn(tren)](ClO_4)_3 centre dot CH_3OH (where tren = tris(2-aminoethyl)amine, im = imi-dazolate). In order to check the empirical assignment, we have performed a detailed normal coordinate analysis (NCA) based on a Urey-Bradley force field. Due to introducing an appropriate set of internal coordinates and force constants in the course of calculation, the agreementbetween the experimental and calculated frequencies is satisfactory.