摘要
基于作者提出的诱导极性叠加原理 ,设计了包括与诱导极性叠加总量相关的能量项的烷烃异构体的标准生成焓估算的新方法.与前人方法比较 ,它具有较高的计算精度、较少的参数 ,各参数物理意义明确 ,而且理论上可以推广到含多种杂原子的衍生物的标准生成焓的计算.
Based on the principle of the sum of inductive polarity vectors proposed by us, we have designed a new method containing an energy term associated with the sum of inductive polarity vectors for the calculations of the standard enthalpies of formation. Compared with other methods, the new method has a higher calculation accuracy, it contains less calculation parameters,every term has a definite physical meaning. It can also be extended to calculate theoretically the standard enthalpies of fomation of alkane derivatives with some hetero atoms on a carbon atom.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2000年第2期133-137,共5页
Acta Physico-Chimica Sinica
关键词
诱导效应
诱导极性叠加
烷烃异构体
标准生成焓
Inductive effect, Sum of inductive polarities, Alkane isomer, Standard enthalpy of formation