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Theoretical mechanisms of the superoxide radical anion catalyzed by the copper‐zinc superoxide dismutase
Author(s) -
Chen Dezhan,
Wang Qingli,
Zhang Honghong,
Mi Shizhen,
Wang Juliang,
Zeng Qiang,
Zhang Guiqiu
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22025
Subject(s) - disproportionation , chemistry , superoxide , superoxide dismutase , copper , solvation , catalysis , zinc , density functional theory , photochemistry , ion , transition state , inorganic chemistry , enzyme , computational chemistry , organic chemistry
Abstract The disproportionation of superoxide radical anions catalyzed by copper‐zinc superoxide dismutase was investigated in detail using density functional theory. The structures of each stationary point and the transition states were located so that the reaction pathways were determined. The results indicate that the reactions proceed by two steps both for the oxidized process of superoxide radical anion and the reduced one. The rate for the determining step of the reaction (2) is in very good agreement with the experimental value. The solvation effect on the reaction was also discussed. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010