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Computers & Chemistry
Volume 16, Issue 3, July 1992, Pages 187-194
 
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doi:10.1016/0097-8485(92)80001-G    How to Cite or Link Using DOI (Opens New Window)
Copyright © 1992 Published by Elsevier Science Ltd. All rights reserved.

A newly proposed molecular topological index for the discrimination of cis/trans isomers and for the studies of QSAR/QSPR

Lu XuCorresponding Author Contact Information, Hua-Yun Wang and Qiang Su

Changchun Insititute of Applied Chemistry, Academia Sinica, Changchun 130022, Jilin, People's Republic of China

Received 11 April 1991; 
revised 23 March 1992. 
Available online 20 December 2001.

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Abstract

A new topological index, the general aN-index (GAI), on quantum chemistry, is described in this paper. The GAI can be applied to molecules that contain heteroatoms and multiple bonds, and performs well in distinguishing cis/trans isomers. The relationships between the GAIs and physicochemical properties of olefins and neutral phosphorus compounds were observed with satisfactory results.

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Computers & Chemistry
Volume 16, Issue 3, July 1992, Pages 187-194
 
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