Quantum chemical calculation of type-1 cu reduction potential

Ligand interaction and solvation effect

Dejun Si, Hui Li

Research output: Contribution to journalArticle

12 Citations (Scopus)

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

Fingerprint

Solvation
solvation
Ligands
ligands
Plastocyanin
determinants
conductors
interactions
continuums
atoms
molecules
Atoms
Molecules
rusticyanin

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Quantum chemical calculation of type-1 cu reduction potential : Ligand interaction and solvation effect. / Si, Dejun; Li, Hui.

In: Journal of Physical Chemistry A, Vol. 113, No. 46, 19.11.2009, p. 12979-12987.

Research output: Contribution to journalArticle

@article{e6f82a6c86d149a9b768d7ce2b5fd882,
title = "Quantum chemical calculation of type-1 cu reduction potential: Ligand interaction and solvation effect",
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.",
author = "Dejun Si and Hui Li",
year = "2009",
month = "11",
day = "19",
doi = "10.1021/jp905825q",
language = "English (US)",
volume = "113",
pages = "12979--12987",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "46",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=70449589286&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=70449589286&partnerID=8YFLogxK

U2 - 10.1021/jp905825q

DO - 10.1021/jp905825q

M3 - Article

VL - 113

SP - 12979

EP - 12987

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 46

ER -