CAJ | 학술논문

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 .
아문제출유도겁성첩가원리병용이해석동분이구체은정성급설계완경이구체표준생성함계산신방법적기출상，진일보설계료함다개잡원자체계적취대완경——록대완경이구체생성함적오삼수적신방법 .여목전응용교엄적구삼수적기단가화법상비，계산정도고、예보성호，기예보적균방근오차、평균오차비실험수거적상응편차환요소 .이차，특별중요적시，유우소용적삼수소，타재이론상가이추엄도함각충잡원자혹기단이급다충잡원자혹기단공존적화합물생성함적계산 .
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.