The Algorithm on Automated Aromaticity Perception of Molecules

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (4): 559.

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The Algorithm on Automated Aromaticity Perception of Molecules

HAO Jun-Feng, XU Lu

Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Chanchun 130022, China

Received:2000-12-27 Online:2002-04-24 Published:2002-04-24

Abstract

Abstract: It is important to detect the aromaticity of structures during the process of structure elucidationand output.In this paper, an alogrithm was proposed to detect the aromaticity of structures by the use ofalgorithm on ring identification.The results show that it could be used to identify most of the aromaticstructure.It have been used as constraints of Expert System on Elucidation Structure of Organic Com-pounds(ESESOC) and a good result has been achieved.

Key words: Aromaticity, Huckel rules, SSSR, The set of fundamental rings

CLC Number:

O656

TrendMD:

HAO Jun-Feng, XU Lu. The Algorithm on Automated Aromaticity Perception of Molecules[J]. Chem. J. Chinese Universities, 2002, 23(4): 559.

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The Algorithm on Automated Aromaticity Perception of Molecules

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