Algorithmically compressed data and the topological conjecture for the inner-core electrons.
Eight different properties of three classes of compounds, metal halides, halomethanes, and chlorofluorocarbons, have been modeled with the aim to check the validity of the odd complete graph conjecture suggested for encoding the contribution of the inner-core electrons to the molecular connectivity indices. Modeling using this conjecture is compared with modeling using connectivity indices derived by other well-known algorithms. The conjecture of odd complete graph for the inner-core electrons achieves to improve the modeling quality of the molecular connectivity indices and/or of the molecular connectivity terms. The importance of the recently introduced dual molecular connectivity indices and pseudoindices in further refining the modeling quality of the higher-order terms has also been stressed.
Pogliani
Lionello
L
Dipartimento di Chimica, Università della Calabria, 87030 Rende (CS), Italy. lionp@unical.it