SEMI-METAL STRUCTURAL MODEL OF ORGANIC MOLECULES AND THERMODYNAMIC PROPERTIES──ON THE STANDARD GIBBS ENERGY OF FORMATION AND MOLECULAR STRUCTURE OF ORGANIC COMPOUNDS

张克武

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SEMI-METAL STRUCTURAL MODEL OF ORGANIC MOLECULES AND THERMODYNAMIC PROPERTIES──ON THE STANDARD GIBBS ENERGY OF FORMATION AND MOLECULAR STRUCTURE OF ORGANIC COMPOUNDS

更新时间：2025-12-16

- SEMI-METAL STRUCTURAL MODEL OF ORGANIC MOLECULES AND THERMODYNAMIC PROPERTIES──ON THE STANDARD GIBBS ENERGY OF FORMATION AND MOLECULAR STRUCTURE OF ORGANIC COMPOUNDS
- CIESC Journal Issue 6, (1996)
- 作者机构：
  
  东北师范大学化学系,长春,130024
- 作者简介：
- 基金信息：
- DOI：
  CLC： 621
- Online First：25 December 1996，
  
  Published：25 December 1996
- 稿件说明：
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张克武. SEMI-METAL STRUCTURAL MODEL OF ORGANIC MOLECULES AND THERMODYNAMIC PROPERTIES──ON THE STANDARD GIBBS ENERGY OF FORMATION AND MOLECULAR STRUCTURE OF ORGANIC COMPOUNDS[J]. CIESC Journal, 1996, (6).
DOI：

张克武. SEMI-METAL STRUCTURAL MODEL OF ORGANIC MOLECULES AND THERMODYNAMIC PROPERTIES──ON THE STANDARD GIBBS ENERGY OF FORMATION AND MOLECULAR STRUCTURE OF ORGANIC COMPOUNDS[J]. CIESC Journal, 1996, (6). DOI：

摘要

分析了国际化学热力学领域中计算标准生成自由能公式的不足，应用有机化学现代电子理论和有机分子的半金属结构理论模型，提出一新的理论式；利用矩阵法导出一个有理论意义的计算△G_f~的半理论公式.经用共轭结构与强极性结构等不同类型的410种纯物质的实测值检验，平均误差为1.73％.优于文献中各式.

Abstract

After analyzing the drawbacks of the Jobacks equation for estimating △G_f~

a new theoretical formula is proposed.According to molecular orbital theory and taking into consideration the interactions among all the atoms of a molecule and restrictions in a whole molecule which depend on the electron effect

the author discovered the fact of relative independence of groups or bonds.By applying the matrix method

a semi-theoretical formula was derived.To check this equation

the data of 118 organic polar and 292 nonpolar compounds were used with an average error of 1.73% for 410 experimental values.This method is far better than the other methods reported in literature.

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