CIESC Journal

• 化工学报 • 上一篇    下一篇

有机分子的半金属结构理论模型与热力学性质──论有机纯质的微观结构与标准生成自由能

张克武   

  1. 东北师范大学化学系!长春130024
  • 出版日期:1996-12-25 发布日期:1996-12-25

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

Zhang Kewu(Department of Chemistry,Northeast Normal University,Changchun 130024)   

  • Online:1996-12-25 Published:1996-12-25

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.

中图分类号: