Quantum chemical calculation of type-1 cu reduction potential: ligand interaction and solvation effect.
作者： Dejun Si , Hui Li
DOI: 10.1021/JP905825Q
关键词:
摘要: Using active site model molecules consisting of approximately 100 atoms, the reduction potentials five type-1 Cu centers in cucumber stellacyanin, fern dryopteris crassirhizoma plastocyanin, Met148Gln rusticyanin, wild type and Met148Leu rusticyanin were calculated with a heterogeneous conductor-like polarizable continuum B3LYP/6-311++G(2df,p) method. The results are 242, 366, 522, 667, 825 mV, respectively, good agreement experimental values 260, 376, 563, 798 mV. Ligand interaction ( 250 mV) solvation effect found to be main determinants relative E(0) these centers.
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