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AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm' AND ITS APPLICATION

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成果类型:
期刊论文
作者:
Nie, Changming*;Wu, Yaxin;Wu, Rongyan;Wen, Songnian
通讯作者:
Nie, Changming
作者机构:
[Nie, Changming; Wu, Yaxin] Univ S China, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
[Wu, Rongyan; Wen, Songnian] Univ S China, Coll Elect Engn, Hengyang 421001, Hunan, Peoples R China.
通讯机构:
[Nie, Changming] U
Univ S China, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
语种:
英文
关键词:
cis/trans isomers;ionicity index matrix;improved distance matrix;branching degree matrix
期刊:
Journal of the Chilean Chemical Society
ISSN:
0717-9707
年:
2012
卷:
57
期:
1
页码:
955-963
基金类别:
Science and Technology Projects Foundation of Hunan province [06FJ4104]
机构署名:
本校为第一且通讯机构
院系归属:
电气工程学院
化学化工学院
摘要:
In this paper, on the basis of the topological index EDm derived from ionicity index matrix, improved distance matrix and branching degree matrix, we proposed the new topological descriptor EDm' by introducing the bond angle into hidden hydrogen graph of molecules and using the geometric distance instead of the sum of bond length between two vertexes. The EDm' describes the molecular structure more accurately, and realizes unique characterization to cis-trans isomers. The quantitative structure-property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.984-1.000 f...

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