Quantum chemical calculation of type-1 cu reduction potential: Ligand interaction and solvation effect

Dejun Si, Hui Li

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)12979-12987
Number of pages9
JournalJournal of Physical Chemistry A
Volume113
Issue number46
DOIs
StatePublished - Nov 19 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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