Original scientific paper

Comparison of QSPR Models Based on Hydrogen-Filled Graphs and on Graphs of Atomic Orbitals

Andrey A. Toropov
Alla P. Toropova
Ivan Gutman

Abstract

QSPR models are studied for normal boiling points of alkanes, alkylbenzenes, and polyaromatic hydrocarbons, in terms of optimized correlation weights of local invariants of the hydrogen- -filled graphs (HFGs) and of the graphs of atomic orbitals (GAOs). Morgan extended connectivities of the zeroth, first, and second order of the HFGs and GAOs were employed. The best QSPR model obtained is based on optimized correlation weights of the extended connectivity of the first order of the GAO. The statistical characteristics of this model are: n = 70, r superscript(2) = 0.9988, s = 5.8 °C, F = 57437 (training set); n = 70, r superscript(2) = 0.9985, s = 6.7 °C, F = 45154 (test set).

Keywords

chemical graph theory; molecular graph; graph of atomic orbitals; GAO; Morgan extended connectivity; QSPR models

Hrčak ID:

2537

URI

https://hrcak.srce.hr/2537

Publication date:

20.12.2005.

Article data in other languages: croatian

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