利用MP2/6-311+G*方法计算了单线态二氯乙烯锗烯与甲硫醛的各种反应机理.计算结果表明两者之间的环加成反应具有很好的选择性,优势反应路径分为三步:首先两种反应物经过无能垒的放热反应形成中间体INT,然后INT经历过渡态TS3异构化为P31,最后P31继续与甲硫醛反应形成二环杂环化合物P33.其中第一步反应放热103.4kJ·mol-1,后两步反应能垒分别为0.7和32.3kJ·mol-1. The various reaction mechanisms of singlet valences with vinylidene chloride and methylthio aldehyde were calculated using the MP2 / 6-311 + G * method. The calculated results show that the cycloaddition reaction between the two has a good selectivity. The dominant reaction The path is divided into three steps: firstly, the two reactants pass through the exothermic reaction of the barrierless barrier to form the intermediate INT, then INT undergoes the isomerization of the transition state TS3 to P31 and finally P31 continues to react with the thiourea to form the bicyclic heterocyclic compound P33 In which the first reaction exothermic 103.4kJ · mol-1, the latter two-step reaction energy barrier were 0.7 and 32.3kJ · mol-1.