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本文以SCF-MNDO方法进行计算,获得了二氯卡宾与苯甲醛反应所形成的二卤羰基ylide中间体各异构体的构型、能量、电荷分布及其它有关数据,并根据计算结果研究了ylide各异构体的不同化学行为,进一步探讨了二卤卡宾与苯甲醛的反应机理。
In this paper, the structure, energy, charge distribution and other related data of dihalocarbonyl ylide intermediates formed by the reaction of dichlorocarbene with benzaldehyde were obtained by the SCF-MNDO method. Based on the calculated results, ylide isomers of different chemical behavior, to further explore the reaction mechanism of dihalocarbene and benzaldehyde.