TY - JOUR
T1 - Quantum chemical calculation of type-1 cu reduction potential
T2 - Ligand interaction and solvation effect
AU - Si, Dejun
AU - Li, Hui
PY - 2009/11/19
Y1 - 2009/11/19
N2 - Using active site model molecules consisting of ∼ 100 atoms, the reduction potentials of five type-1 Cu centers in cucumber stellacyanin, fern dryopteris crassirhizoma plastocyanin, Met148Gln rusticyanin, wild type rusticyanin, and Met148Leu rusticyanin were calculated with a heterogeneous conductor-like polarizable continuum model and the B3LYP/6-311++G(2df,p) method. The results are 242, 366, 522, 667, and 825 mV, respectively, in good agreement with experimental values 260, 376, 563, 667, and 798 mV. Ligand interaction (∼250 mV) and solvation effect (∼250 mV) are found to be the main determinants of the relative E0 of these five type-1 Cu centers.
AB - Using active site model molecules consisting of ∼ 100 atoms, the reduction potentials of five type-1 Cu centers in cucumber stellacyanin, fern dryopteris crassirhizoma plastocyanin, Met148Gln rusticyanin, wild type rusticyanin, and Met148Leu rusticyanin were calculated with a heterogeneous conductor-like polarizable continuum model and the B3LYP/6-311++G(2df,p) method. The results are 242, 366, 522, 667, and 825 mV, respectively, in good agreement with experimental values 260, 376, 563, 667, and 798 mV. Ligand interaction (∼250 mV) and solvation effect (∼250 mV) are found to be the main determinants of the relative E0 of these five type-1 Cu centers.
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U2 - 10.1021/jp905825q
DO - 10.1021/jp905825q
M3 - Article
C2 - 19810740
AN - SCOPUS:70449589286
SN - 1089-5639
VL - 113
SP - 12979
EP - 12987
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 46
ER -