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Journal of Zhejiang University SCIENCE A 2000 Vol.1 No.3 P.327-330

http://doi.org/10.1631/jzus.2000.0327


A NOVEL MOLECULAR CONNECTIVITY METHOD


Author(s):  LI Xin-hua, ZHU Long-guan, YU Qing-sen

Affiliation(s):  Dept.of Chemistry, Zhejiang University, Hangzhou, 310027, China

Corresponding email(s): 

Key Words:  Mulliken bond order, hydrophobic constant, molecular connectivity method, quantum-topology method


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LI Xin-hua, ZHU Long-guan, YU Qing-sen. A NOVEL MOLECULAR CONNECTIVITY METHOD[J]. Journal of Zhejiang University Science A, 2000, 1(3): 327-330.

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author="LI Xin-hua, ZHU Long-guan, YU Qing-sen",
journal="Journal of Zhejiang University Science A",
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pages="327-330",
year="2000",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2000.0327"
}

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T1 - A NOVEL MOLECULAR CONNECTIVITY METHOD
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Abstract: 
This paper presents a new molecular connectivity wherein the atomic delta value is weighted by the mulliken bond order, and thus connects effectively the molecular orbital theory with the topological theory and converts the molecular connectivity method into a novel quantum-topology method. Comparison of the atomic delta value of the molecular connectivity with the value of the mulliken bond order, showed that they have similar physical meanings. The calculated new molecular connectivity indexes of some typical hydrocarbons showed good correlation with their volumes, hydrophobic constants and thermodynamic properties, respectively.

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Reference

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[9]Wang Liansheng, Zhi Zhengliang, 1992. Molecular Connectivity and Molecular Structure-activity. Environmental Science Press of China, Beijing, p.326.

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[12]Xu Lu, Jiang Yuangsheng, 1985. Chemometrical Method, Science Press, Beijing, p.522.

[13]Yang Feng, Yan Xiaoci, Ou Yangli, et al, 1998. An improved delta value of connectivity index and its applications. Chinese Journal of Chemical Physics,11(3),221.

[14]Zhu Longguan, 1995. Some methods for QSAR and QSAR study on compounds of fluoroquinolone. Ph. D. Thesis, Zhejiang University, Hangzhou, p.98.

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