QSPR modeling of alkanes properties based on graph of atomic orbitals

Andrey A. Toropov, Alla P. Toropova

Research output: Contribution to journalArticle

Abstract

Graphs of atomic orbitals (GAOs) have been used to represent molecular structures of alkanes. The GAO is attempted at taking into account the structures of atoms for QSPR analyses. As a method of modeling of alkanes' properties (molar heat capacity at 300 K, normal boiling points, density at 25 °C, refractive index at 25 °C, standard Gibbs energy of formation in the gas phase at 300 K, and vaporization enthalpy at 300 K), optimization of correlation weights of local graph invariants (OCWLGI) has been used. These optimization procedures based on the labeled hydrogen-filled graph (LHFGs) and the GAOs have been carried out. It has been shown that OCWLGI based on the GAOs gives models of alkanes properties under consideration which are better than these based on the LHFGs.

Original languageEnglish
Pages (from-to)1-10
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume637
DOIs
Publication statusPublished - Oct 3 2003

Keywords

  • Alkanes
  • Correlation weighting of local graph invariants
  • Graph of atomic orbitals
  • Morgan extended connectivity
  • QSPR

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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