| Abstract
| - A novel topological index based on the Wiener Index is proposed as W* = 1/2, the elementof the distance matrix is defined either as= α·/Rij (atoms i and j are adjacent) or as=(atoms i and j are not adjacent), where Ii and Ij represent the electronegativity ofvertices i or j, respectively, Rij is the sum of the bond length between the vertices i and j in a moleculargraph, and α = (Zi/Zj)0.5, where Zi and Zj are the atomic numbers of the positive valence atom i and thenegative valence atom j, respectively. The properties and the interaction of the vertices in a molecule aretaken into account in this definition. That is why the application of the index W* to heteroatom-containingand multiple bond organic systems and inorganic systems is possible. Correlation coefficients above 0.97are achieved in the prediction of the retention index of gas chromatography of the hydrocarbons, the standardformation enthalpy of methyl halides, halogen−silicon, and inorganic compounds containing transition metals.
|
