Acta Chimica Sinica ›› 1988, Vol. 46 ›› Issue (7): 639-642. Previous Articles     Next Articles

Original Articles

二硅烯化合物顺反异构化过渡态动力学参数的计算

居冠之;杨玉伟   

  1. 山东大学理论化学研究所
  • 发布日期:1988-07-15

Transition state kinetic parameters calculation on cis-trans isomerization in disilene

JU GUANZHI;YANG YUWEI   

  • Published:1988-07-15

The transition state theory approach to cis-trans isomerization in substituted disilenes is presented. The activation entropy of the isomerization and corresponding Arrhenius A-factor for these substituted disilenes such as 1,2-di-tert-butyl-1,2-dimesityldisilene, 1,2-bis[bis(trimethylsilyl)amino]-1,2-dimesityldisilene and 1,2-dimethyl-1,2-diphenyldisilene have been calculated The results of the first two compounds are in good agreement with those found experimental (M. J. Michalczyk et al., 1985). No experimental result was available for the third one. The structure-entropy for such kinds of compounds is important.

Key words: DYNAMICS, CALCULATION, QUANTUM CHEMISTRY, PARAMETER, ENTROPY, ISOMERIZATION REACTION, TRANSITION STATE THEORY, REACTION RATE, CONFIGURATION, SILYLENE

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