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APPLICATIONS OF A NEW TOPOLOGICAL INDEX EDm IN SOME ALIPHATIC HYDROCARBONS

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成果类型:
期刊论文
作者:
Nie, Changming*;Wu, Yaxin;Wu, Rongyan;Jiang, Saihong;Zhou, Congyi
通讯作者:
Nie, Changming
作者机构:
[Zhou, Congyi; Nie, Changming; Jiang, Saihong; Wu, Yaxin] Nanhua Univ, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
[Wu, Rongyan] Nanhua Univ, Sch Nucl Sci & Technol, Hengyang 421001, Hunan, Peoples R China.
[Zhou, Congyi] Univ Montana, Dept Chem, Missoula, MT 59812 USA.
通讯机构:
[Nie, Changming] N
Nanhua Univ, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
语种:
英文
关键词:
Topological descriptor;ionicity index matrix;improved distance matrix;branching degree matrix
期刊:
Journal of Computational Biophysics and Chemistry
ISSN:
2737-4165
年:
2009
卷:
8
期:
1
页码:
19-45
机构署名:
本校为第一且通讯机构
院系归属:
化学化工学院
核科学技术学院
摘要:
A novel index EDm based on ionicity index matrix, improved distance matrix, and branching degree matrix is used to describe the structural information of the molecule and realizes unique characterization of the molecular structures. The quantitative structure-property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.99-1.00 for standard enthalpy of formation ($Δ fH mθ$), standard entropy ($S mθ$), molar volume (Vm), and molar refraction (Rm) of alkanes, alkenes, and alkynes, are subsequently developed using the...

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