CLC number: O641
On-line Access: 2024-08-27
Received: 2023-10-17
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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.
@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"
}
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%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
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%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.
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