New method for calculating the standard enthalpies of formation of alkane isomers

被引:9
|
作者
Zheng, KC [1 ]
Kuang, DB
Yun, FC
He, F
机构
[1] Zhongshan Univ, Sch Chem & Chem Engn, Guangzhou 510275, Peoples R China
[2] Zhongshan Med Univ, Sect Chem, Guangzhou 510089, Peoples R China
关键词
inductive effect; sum of inductive polarities; alkane isomer; standard enthalpy of formation;
D O I
10.3866/PKU.WHXB20000208
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:133 / 137
页数:5
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