【摘要】 本文用HF/STO-3G解析梯度方法计算了甲基环丙烷卡宾重排反应的8个构型,它们代表4个反应类型.计算结果表明,甲基的H原子对卡宾碳的1,3迁移遵从端端靠拢机理.环丙烷上的H原子1,2迁移活性遵从夹角∠C_卡賓CH小者优先迁移的规律.更多还原

【Abstract】 In this paper HF/STO-3G analytic gradient method is used to calculate eight structures of methylcyclopropylidene rearrangement reactions. These structures belong to four reaction types. The calculate results show that hydrogen atom 1, 3-shift of methyl for carbene follow the end-on mechanism. The reaction activity of H atom 1, 2-shift on cyclopropyl ring obeys the rule: the smaller the angle ∠C_carbCH, the larger the H shift activity.更多还原