Full Text:   <2313>

CLC number: O641

On-line Access: 

Received: 1998-03-28

Revision Accepted: 1999-07-05

Crosschecked: 0000-00-00

Cited: 0

Clicked: 5236

Citations:  Bibtex RefMan EndNote GB/T7714

-   Go to

Article info.
Open peer comments

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


Share this article to: More

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.

@article{title="A NOVEL MOLECULAR CONNECTIVITY METHOD",
author="LI Xin-hua, ZHU Long-guan, YU Qing-sen",
journal="Journal of Zhejiang University Science A",
volume="1",
number="3",
pages="327-330",
year="2000",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2000.0327"
}

%0 Journal Article
%T A NOVEL MOLECULAR CONNECTIVITY METHOD
%A LI Xin-hua
%A ZHU Long-guan
%A YU Qing-sen
%J Journal of Zhejiang University SCIENCE A
%V 1
%N 3
%P 327-330
%@ 1869-1951
%D 2000
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2000.0327

TY - JOUR
T1 - A NOVEL MOLECULAR CONNECTIVITY METHOD
A1 - LI Xin-hua
A1 - ZHU Long-guan
A1 - YU Qing-sen
J0 - Journal of Zhejiang University Science A
VL - 1
IS - 3
SP - 327
EP - 330
%@ 1869-1951
Y1 - 2000
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.2000.0327


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.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article

Reference

[1]Dean, J.A. (ed). 1985. Lange's Hand Book of Chemistry.Thirteenth Edition, Translated by Shang J.F. et al. Scientific Press, Beijing, p.6-56.

[2]Galvez, J., Garcia, R., Salabert, M.T., et al. 1994. Charge indexes: New topological descriptors. J.Chem.Inf.Comput.Sci., 34: 520.

[3]Gilles, K., Li Juyun, Wang Shaomeng, et al, 1994. Computer automated logP calculations based on an extended group contribution approach. J.Chem. Inf. Comput.Sci.,34: 752.

[4]Hall, L.H., Kier, L.B., 1990. Determination of topological state: structure information at the atomic level for molecular graphs. Quant.Struct.Act.Relat., 9:115.

[5]Kier, L.B., Hall, L.H., 1976. Molecular Connectivity in Chemistry and Drug Research. Academic, New York, p.36.

[6]Kier, L.B., Hall, L.H., 1985. Molecular Connectivity in Structure-Activity Analysis.Ltd,Letchworth, Research Studies Press, England,p.75.

[7]Ni Caihua, Feng Zhiyun, Li Liangchao, 1998. Studies on the physico-chemical properties of unsaturated hydrocarbons using topological indexes. Acta Chimica Sinica, 56:359.

[8]Pogliani, L., 1992. Molecular connectivity model for determination of isoelectric point of amino acids. J.Pharm.Sci., 81(4): 334.

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

[10]Xin Houwen, Molecular Topology, 1991. Chinese Science and Technology University Press, Hefei, p.382.

[11]Xu Guangxian, Li Lemin, Wang Demin, 1985. Quantum Chemistry-basic Theory and Ab Nitio Calculation Method. Science Press, Beijing, p.785.

[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.

Open peer comments: Debate/Discuss/Question/Opinion

<1>

Please provide your name, email address and a comment





Journal of Zhejiang University-SCIENCE, 38 Zheda Road, Hangzhou 310027, China
Tel: +86-571-87952783; E-mail: cjzhang@zju.edu.cn
Copyright © 2000 - 2024 Journal of Zhejiang University-SCIENCE