计算烷烃异构体生成焓的新方法  

New Method for Calculating the Standard Enthalpies of Formation of Alkane Isomers

作　　者：郑康成[1] 匡代彬[1] 云逢存[1] 何峰[2] 

机构地区：[1]中山大学化学与化学工程学院,广州510275 [2]中山医科大学化学教研室,广州510089

出　　处：《物理化学学报》2000年第2期133-137,共5页Acta Physico-Chimica Sinica

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.

关 键 词：诱导效应 诱导极性叠加 烷烃异构体 标准生成焓 

分 类 号：O642[理学—物理化学]