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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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亚胺引发四肽环化反应机理的理论研究
DOI: 10.6023/A14050392, PP. 935-941
Keywords: 环肽,协同反应,分步反应,反应机理,密度泛函理论
Abstract:
运用密度泛函的理论方法（M06//B3LYP）对亚胺引发的关环肽环化的反应机理进行了研究.计算结果表明，由亚胺到环肽的转化过程存在两种不同的反应机理.一种是羰基转移-合环机理先经历羰基转移，然后H转移与C-O合环同时进行.另一种是H转移-合环-羰基转移-H转移机理H原子先从O原子转移到N原子然后再进行C-O合环，随后再进行羰基转移与H原子转移.计算结果显示，羰基转移-合环反应历程为有利路径，该反应路径中的H原子转移及C-O成环过程为整个反应的决速步骤.
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