Quantum chemical modelling of the C–H cleavage mechanism in oxidation of ethylbenzene and its derivates by ethylbenzene dehydrogenase
- 作者：Maciej Szaleniec ; Malgorzata Witko ; Johann Heider
- 关键词：Ethylbenzene dehydrogenase ; Quantitative structure activity relationship (QSAR) ; DFT
- 刊名：Journal of Molecular Catalysis A ; Chemical
- 出版年：2008
- 期刊代码：57_13811169
- 类别：ch
- 出版时间：1 May 2008
- 卷：286
- 期：1-2
- 页码：128-136
- 文件大小：529 K
摘要
Ethylbenzene dehydrogenase is an enzyme capable of oxygen-independent stereospecific oxidation of ethylbenzene to (S)-1-phenylethanol. Moreover, it oxidises a wide range of other alkylaromatic and alkylheterocylic compounds. In oxidation processes the C–H bond cleavage is supposed to be a rate-limiting step that may proceed either via a radical or a carbocation intermediate. The reaction rate can also be under control of energy barrier of OH rebound to the activated hydrocarbon proceeding also according to radical or carbocation mechanism.