[1]冯长君.分子树拓扑指数与卤代烷热力学性质的相关关系[J].东南大学学报(自然科学版),2001,31(5):85-89.[doi:10.3969/j.issn.1001-0505.2001.05.019]
 Feng Changjun.Correlative between Autocorrelation Topological Index of Molecular Tree and Thermodynamic Properties for Alkyl Halides[J].Journal of Southeast University (Natural Science Edition),2001,31(5):85-89.[doi:10.3969/j.issn.1001-0505.2001.05.019]
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分子树拓扑指数与卤代烷热力学性质的相关关系()
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《东南大学学报(自然科学版)》[ISSN:1001-0505/CN:32-1178/N]

卷:
31
期数:
2001年第5期
页码:
85-89
栏目:
化学化工
出版日期:
2001-09-20

文章信息/Info

Title:
Correlative between Autocorrelation Topological Index of Molecular Tree and Thermodynamic Properties for Alkyl Halides
作者:
冯长君
徐州教育学院化学系,徐州 221006
Author(s):
Feng Changjun
Department of Chemistry, Xuzhou Education College, Xuzhou 221006, China)
关键词:
分子树 自相关拓扑指数 叶指数 干枝指数 Kier指数 卤代烷 热力学性质
Keywords:
molecular tree autocorrelation topological index leaf index trunk-branch index Kier’s index alkyl halide thermodynamic property
分类号:
O6-051;O623.21
DOI:
10.3969/j.issn.1001-0505.2001.05.019
摘要:
提出分子树自相关拓扑指数(mF)及其叶指数(mFY)、干枝指数(mFC).用1FY对104种卤代烷呈现唯一性表征,其中1FY,1FC与104种卤代烷标准生成焓的复相关系数为0.999 4,与85种卤代烷标准生成自由能的复相关系数为0.998 9.以上模型的估算值与其实验值非常吻合.
Abstract:
A novel topological index—autocorrelation topological index (mF) of molecular tree and its trunk-branch index (mFC),leaf index (mFY) are derived in this paper. The first order index (1FY), which is easy to calculate and has good discrimination, has excellent correlativity for the standard molar enthalpies of formation and the standard molar free energies of formation of 104 or 85 alkyl halides, their coefficients of correlation are all over 0.99. Their bivariate correlation coefficients between 1FY,1FC and ΔfHθm, ΔfGθm are 0.999 4, 0.998 9, respectively. The calculated values are in good agreement with experimental data.

参考文献/References:

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相似文献/References:

[1]冯长君.分子树拓扑指数与卤代烷标准熵的相关性研究[J].东南大学学报(自然科学版),2000,30(5):131.[doi:10.3969/j.issn.1001-0505.2000.05.029]
 Feng Changjun.Correlation Studies Between Topological Index of Molecular Tree and Standard Entropies for Haloalksnes[J].Journal of Southeast University (Natural Science Edition),2000,30(5):131.[doi:10.3969/j.issn.1001-0505.2000.05.029]

备注/Memo

备注/Memo:
作者简介:冯长君,男,1954年生,教授.
更新日期/Last Update: 2001-09-20