计算多氯代烷烃异构体生成焓的新方法

摘要

我们提出诱导极性叠加原理并用以解释同分异构体稳定性及设计烷烃异构体标准生成焓计算新方法的基础上，进一步设计了含多个杂原子体系的取代烷烃——氯代烷烃异构体生成焓的五参数的新方法 .与目前应用较广的九参数的基团加和法相比，计算精度高、预报性好，其预报的均方根误差、平均误差比实验数据的相应偏差还要小 .而且，特别重要的是，由于所用的参数少，它在理论上可以推广到含各种杂原子或基团以及多种杂原子或基团共存的化合物生成焓的计算 .%Based on the principle of the sum of inducted polarity vectors proposed by us and its successful applications in explanations of the stabilities of isomers and design of a new scheme for calculation of the enthalpies of formation of alkanes, we have designed a new scheme with 5 parameters for the calculation of the standard enthalpies of formation of poly-chloro-alkanes. Compared with the Group Additivity Scheme with 9 parameters, this new scheme has a higher calculation accuracy(its prediction errors are even lower than the experimental deviations). This new scheme contains less parameters and thus can be extended to calculate theoretically the standard enthalpies of formation of alkane derivatives with some different hetero atoms on a carbon atom.