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Novel topological index F based on incidence matrix
Author(s) -
Yang Feng,
Wang ZhenDong,
Huang YunPing,
Zhu HaiLiang
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10338
Subject(s) - topological index , quantitative structure–activity relationship , incidence matrix , atom (system on chip) , matrix (chemical analysis) , distance matrix , chemistry , computational chemistry , molecule , mathematics , incidence (geometry) , topology (electrical circuits) , combinatorics , stereochemistry , physics , computer science , organic chemistry , quantum mechanics , geometry , chromatography , node (physics) , embedded system
Based on incidence matrix W , the novel topological index F is defined by the matrices L , W , X as F = LWX . The properties, the chemical environments, and the interaction of the vertexes in a molecule are taken into account in this definition. Several good QSPR models in the hetero‐atom‐containing organic compounds and inorganic compounds are obtained. Moreover, based on the definition of F and the values C i of the vertexes or the values m F ij of the chemical bonds, we have obtained serial indices, m F v , m F b , and F w . They are successfully applied to QSPR models and good correlation results have been obtained as well. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1812–1820, 2003
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