| 计算烷烃异构体生成焓的新方法 |
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| 引用本文： | 郑康成,匡代彬,云逢存,何峰.计算烷烃异构体生成焓的新方法[J].物理化学学报,2000,16(2):133-137. |
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| 作者姓名： | 郑康成 匡代彬 云逢存 何峰 |
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| 作者单位： | School of Chemistry and Chemical Engineering,Zhongshan University,Guangzhou 510275,Section of Chemistry,Zhongshan Medical University,Guangzhou 510089 |
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| 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要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。
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| 关 键 词： | 诱导效应 诱导极性叠加 烷烃异构体 标准生成焓 |
| 收稿时间： | 1999-05-28 |
| 修稿时间： | 1999年5月28日 |
New Method for Calculating the Standard Enthalpies of Formation of Alkane Isomers |
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| Zheng Kangcheng,Kuang Daibin,Yun Fengcun,He Feng.New Method for Calculating the Standard Enthalpies of Formation of Alkane Isomers[J].Acta Physico-Chimica Sinica,2000,16(2):133-137. |
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| Authors: | Zheng Kangcheng Kuang Daibin Yun Fengcun He Feng |
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| Institution: | School of Chemistry and Chemical Engineering,Zhongshan University,Guangzhou 510275|Section of Chemistry,Zhongshan Medical University,Guangzhou 510089 |
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| Abstract: | 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. |
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| Keywords: | Inductive effect Sum of inductive polarities Alkane isomer Standard enthalpy of formation |
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