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Modification of the Wiener index 4
Author(s) -
Yang Feng,
Wang ZhenDong,
Huang YunPing
Publication year - 2004
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.20016
Subject(s) - topological index , wiener index , chemistry , distance matrix , quantitative structure–activity relationship , matrix (chemical analysis) , halide , benzene , molecular graph , computational chemistry , solubility , enthalpy , molecule , molecular descriptor , aqueous solution , atom (system on chip) , graph , thermodynamics , mathematics , stereochemistry , combinatorics , organic chemistry , physics , chromatography , computer science , embedded system
A novel topological index W F is defined by the matrices X , W , and L as W F = XWL . Where L is a column vector expressing the characteristic of vertices in the molecule; X is a row vector expressing the bonding characteristics between adjacent atoms; W is a reciprocal distance matrix. The topological index W F , based on the distance‐related matrix of a molecular graph, is used to code the structural environment of each atom type in a molecular graph. The good QSPR/QSAR models have been obtained for the properties such as standard formation enthalpy of inorganic compounds and methyl halides, retention indices of gas chromatography of multiple bond‐containing hydrocarbons, aqueous solubility, and octanol/water partition of benzene halides. These models indicate that the idea of using multiple matrices to define the modified Wiener index is valid and successful. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 881–887, 2004