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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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细胞色素P450催化4-氯-N-环丙基-N-异丙基苯胺Cα–H羟基化反应机理的理论研究
DOI: 10.3724/SP.J.1088.2011.10303, PP. 1208-1213
Keywords: 密度泛函理论,过渡态,氢原子传递,能垒,反应速率,反应机理
Abstract:
？采用密度泛函理论的B3LYP方法,研究了细胞色素P450催化4-氯-N-环丙基-N-异丙基苯胺Cα–H羟基化的反应机理.该反应包含环丙基的羟基化和异丙基的羟基化两个反应途径,且这两个反应路径都是包含氢原子传递的协同过程,二重态的能垒明显低于四重态,反应主要在二重态上进行.通过比较这两个反应路径中Cα–H羟基化反应的活化能,推算出4-氯-N-环丙基-N-异丙基苯胺中环丙基Cα–H羟基化与异丙基Cα–H羟基化的反应速率之比为1.8:1,进而推测出该底物在P450催化下脱环丙基和脱异丙基反应的分支比为64%:36%.这与实验结果一致.
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