Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2017 год, номер 2

SPIN-FORBIDDEN CO BINDING TO IRON-SULFUR CLUSTER-FREE HYDROGENASE: A DENSITY FUNCTIONAL STUDY

G.-J. Zha
Xinyu University, Xinyu, P. R. China
zhaguojun_8@163.com
Ключевые слова: density functional theory, PHmd-CO, cluster-free hydrogenase
Страницы: 366-369

Аннотация

Spin-forbidden CO binding to the iron-sulfur cluster-free hydrogenase (Hmd) is studied by the DFT calculation. The result shows that the surface of the triplet causes a PHmd-CO minimum and that 3,5MECP is the lowest energy path to PHmd-CO. It is found that this CO binding involves a low barrier of 0.931 kcal/mol because of the need to change from a bound triplet state to the Hmd quintet ground state.

DOI: 10.15372/JSC20170216
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