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采用量子化学CBS-QB3组合方法对硫代草酸可能存在的异构体构型及异构体间相互转化机理进行了详细计算研究,分别得到11种稳定结构及12种异构化过渡态。其中硫代草酸异构体的相对稳定性顺序为M11>M7>M10>M1>M9>M6>M2>M3=M4>M5,不稳定异构体M5极易向稳定异构体转化。异构体M6向M11转化仅需越过1.92k J·mol-1的能垒,且放出49.04k J·mol-1能量,因此M6向M11的转化是H迁移异构化反应的主通道。
Quantum chemistry CBS-QB3 combination method of thiooxadic acid isomers may exist in the configuration and the conversion mechanism between isomers detailed calculations, respectively, 11 kinds of stable structure and 12 kinds of isomerization transition state. Among them, the relative stability of thio-oxalate isomers is M11> M7> M10> M1> M9> M6> M2> M3 = M4> M5, and the unstable isomer M5 is easily transformed to the stable isomer. The conversion of isomer M6 to M11 only needs to cross the energy barrier of 1.92 kJ mol-1 and emits 49.04 kJ mol-1 energy. Therefore, the conversion of M6 to M11 is the main channel of the H-isomerization reaction.