Model with dual indices and complete graphs. The heterogeneous description of the dipole moments and polarizabilities

Abstract

A preliminary study was carried out in an attempt to predict the induced dipole moments of (A) alcohols, amines, and ethers, (B) aldehydes, ketones, and esters, and (C) sulfides, and phosphines, as well as the molecular polarizabilities of halogenated organic derivatives. The description of these two properties was based on graph-theoretical molecular connectivity and pseudoconnectivity descriptors, and served to check the model ability of (i) the dual molecular connectivity and pseudoconnectivity basis indices as well as (ii) the descriptive power of molecular connectivity indices derived from regular complete graphs. These last types of graphs were used to encode the inner-core electrons of atoms with principal quantum number n ≥ 2. The descriptions obtained in this way not only emphasize the importance of the dual basis indices but especially the importance of encoding the inner-core electrons for heteroatoms with odd complete graphs. Another relevant feature of the attempted descriptions is the importance assumed by the zeroth-order valence molecular connectivity basis index, ⁰χ^v, which allows a direct physical interpretation of the model.