Modification of the Wiener index 4.
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.
Yang
Feng
F
Department of Environmental and Chemical Engineering, Wuhan Institute of Science and Technology, Wuhan, 430073, People's Republic of China. fengy@wuse.edu.cn
Wang
Zhen-Dong
ZD
Huang
Yun-Ping
YP