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The mechanism of a cycloaddition reaction between singlet alkylidenestannylene and ethylene has been investigated with MP2/3-21 G^* and B3LYP/3-21 G* methods, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. Energies for the involved conformations were calculated by CCSD(T)//MP2/3-2 IG^* and CCSD(T)//B3LYP/3-21G^* methods, respectively. The results show that the dominant reaction pathway of the cycloaddition is that an intermediate (INT) is firstly formed between the two reactants through a barrier-free exothermic reaction of 39.7 kJ/mol, and the intermediate then isomerizes to a four-membered ring product (P2.1) via a transition state TS2.1 with a barrier of 66.8 kJ/mol. 相似文献
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叠氮基-丙二酸烷叉酯的分子内1,3-二极环加成和环翻转反应被用于制备异缩合杂环芳香吡咯的新方法, 报导了这一方法用于合成2,4-二氢吡咯[3,4-b]吲哚环系, 同样这一环系被用于椭园玫瑰树碱的全合成。 相似文献
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