Computational Studies of Mechanisms of Enzyme Catalysis and Transition-Metal Catalysis
소속 :
연사 : Hajime Hirao(Nanyang Technological University)
일시 : 2012-07-06 11:00 ~
장소 : 500동 L302호
일 시 : 2012년 7월 6일, 11:00 AM
장 소 : 500동 L302호
-Abstract-
Heme and nonheme iron molecules are similar in some respects, but different in others. In either case, high-valent oxoiron(IV) (Fe(IV)=O) intermediates are often invoked as reactive species that are responsible for substrate oxidation steps including, among others, C–H bond cleavage. Precise identification of factors governing the reactivity of Fe(IV)=O species and its formation mechanism in these systems has presented an important goal in bioinorganic chemistry, and the reaction of Fe(III)-OO•- species now offers new interesting problems. Computational chemistry has proven particularly useful in investigating such elusive aspects of bioinorganic molecules. In this talk, some of our recent computational work on iron enzymes and complexes will be presented.
장 소 : 500동 L302호
-Abstract-
Heme and nonheme iron molecules are similar in some respects, but different in others. In either case, high-valent oxoiron(IV) (Fe(IV)=O) intermediates are often invoked as reactive species that are responsible for substrate oxidation steps including, among others, C–H bond cleavage. Precise identification of factors governing the reactivity of Fe(IV)=O species and its formation mechanism in these systems has presented an important goal in bioinorganic chemistry, and the reaction of Fe(III)-OO•- species now offers new interesting problems. Computational chemistry has proven particularly useful in investigating such elusive aspects of bioinorganic molecules. In this talk, some of our recent computational work on iron enzymes and complexes will be presented.
