Modification of Wiener Index and its application.
A novel topological index based on the Wiener Index is proposed as W* = 1/2 sigma (n)(i,j=1) S(*)(ij), the element S(*)(ij) of the distance matrix is defined either as S(*)(ij) = alpha x square root of I(i)I(j)/R(ij) (atoms i and j are adjacent) or as S(*)(ij) = = alpha x (j-i+1)square root of I(i) x x x x x I(j)/R(ij) (atoms i and j are not adjacent), where I(i) and I(j) represent the electronegativity of vertices i or j, respectively, R(ij)() is the sum of the bond length between the vertices i and j in a molecular graph, and alpha = (Z(i)/Z(j))(0.5), where Z(i) and Z(j) are the atomic numbers of the positive valence atom i and the negative valence atom j, respectively. The properties and the interaction of the vertices in a molecule are taken into account in this definition. That is why the application of the index W to heteroatom-containing and multiple bond organic systems and inorganic systems is possible. Correlation coefficients above 0.97 are achieved in the prediction of the retention index of gas chromatography of the hydrocarbons, the standard formation enthalpy of methyl halides, halogen-silicon, and inorganic compounds containing transition metals.
Yang
Feng
F
Department of Environmental and Chemical Engineering, Wuhan Institute of Science and Technology, Wuhan, 430073, P.R. China. fengy@wist.edu.cn
Wang
Zhen-Dong
ZD
Huang
Yun-Ping
YP
Ding
Xiu-Rong
XR
Zhou
Pei-jiang
PJ