过渡金属催化活化小分子循环反应的理论分析-theoretical analysis of small molecule cyclic reactions catalyzed and activated by transition metals.docxVIP

4.2.1 非绝热过渡态理论 ·············································································374.2.2 能量跨度模型理论 ··········································································374. 2. 3 几何构型的优化 ··············································································394. 3 结果与讨论 ·······························································································404.3.1 催化路径分析 ··················································································404.3.2 CPs 和 MECPs 454.3.2 利用能量跨度模型分析循环反应·····················································484. 3