Prediction of alkane enthalpies by means of correlation weighting of Morgan extended connectivity in molecular graphs

A. A. Toropov, A. P. Toropova, A. I. Nesterova, O. M. Nabiev

Research output: Contribution to journalArticle

Abstract

Labeled hydrogen-filled graphs (LHFGs) together with graphs of atomic orbitals (GAOs) have been used to represent the molecular structure of alkanes. The GAO is an attempt at taking into account the structures of atoms (i.e., atomic orbitals such as, 1s1, 2p2, 3d10) for QSPR/QSAR analyses. As a method of alkane enthalpies modeling, optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs has been used. Statistical characteristics of such models based on the OCWLI of the GAO are better than those based on the OCWLI of the LHFGs.

Original languageEnglish
Pages (from-to)357-363
Number of pages7
JournalChemical Physics Letters
Volume384
Issue number4-6
DOIs
Publication statusPublished - Jan 26 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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