Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

A. A. Toropov, A. P. Toropova, N. L. Voropaeva, I. N. Ruban, S. Sh Rashidova

Research output: Contribution to journalArticlepeer-review

Abstract

This paper reports on the results of the use of atomic orbital graphs constructed from complete molecular graphs according to the rules specified in the paper for QSPR modeling of normal boiling points for 276 haloalkanes C1-C4. The vertices of the graphs are represented by atomic orbitals (1s1, 2s2, 2p1, 2p2, 3s2, 3p1, 3p2). A one-parameter correlation equation with n= 138, r= 0.9946, s= 6.7°C, F = 12,464 (teaching sample) and n= 138, r= 0.9922, s- 9.2°C, F= 8638 (control sample) is derived by weighting the local invariants of the graphs (as local invariants we used the degrees of vertices, extended first-order connectivity, or the above types of atomic orbital) maximizing the coefficient of correlation between the descriptors and the normal boiling points of the given haloalkanes on the teaching sample.

Original languageEnglish
Pages (from-to)950-958
Number of pages9
JournalJournal of Structural Chemistry
Volume40
Issue number6
Publication statusPublished - Nov 1999

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

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