The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

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

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Abstract

Deformation indices calculated as a result of specific deformations of molecular spatial models of the so-called ideal symmetry approach are described. This approach is based on idealized consideration of molecules as systems of atoms experiencing mutual repulsion. The atoms are linked by covalent bonds of lengths equal to the sums of the atomic covalent radii. Correlations between deformation indices and isobaric heat capacities and molar entropies were determined for two samples of structures including more than a hundred organic compounds (alkanes, aldehydes, alcohols, benzene derivatives, naphthalene derivatives, and ethers).

Original languageEnglish
Pages (from-to)1081-1084
Number of pages4
JournalRussian Journal of Physical Chemistry A
Volume70
Issue number7
Publication statusPublished - Jul 1996

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Toropov, A. A., Toropova, A. P., Ismailov, T. T., Voropaeva, N. L., Ruban, I. N., & Rashidova, S. S. (1996). The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds. Russian Journal of Physical Chemistry A, 70(7), 1081-1084.