Enumeration of the conformers of unbranched aliphatic alkanes

Gyula Tasi, Fujio Mizukami, István Pálinkó, József Csontos, Werner Gyorffy, Padmakumar Nair, Kazuyuki Maeda, Makoto Toba, Shu Ichi Niwa, Yoshimichi Kiyozumi, Imre Kiricsi

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An effective one-electron quantum chemical method was applied to enumerate the conformers of unbranched aliphatic alkanes. The results obtained for butane, pentane, hexane, and heptane were utilized to derive four rules with which the number and sequences of the existing conformers up to undecane could be reproduced. The validity of the rules was confirmed at Hartree-Fock and second-order Moeller-Plesset levels too. Full ab initio conformational analyses were performed for the butane, pentane, hexane, heptane, and octane molecules. The rules demonstrate that the most important factors governing the conformational behavior of unbranched aliphatic alkanes are the nonbonded repulsive-attractive (van der Waals) interactions between the hydrogen atoms attached to the carbon atoms at positions 1,4; 1,5; 1,6; and 1,7. The calculated gasphase standard heats of formation of the unbranched aliphatic alkanes closely matched the experimental values.

Original languageEnglish
Pages (from-to)7698-7703
Number of pages6
JournalJournal of Physical Chemistry A
Issue number39
Publication statusPublished - Sep 24 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Tasi, G., Mizukami, F., Pálinkó, I., Csontos, J., Gyorffy, W., Nair, P., Maeda, K., Toba, M., Niwa, S. I., Kiyozumi, Y., & Kiricsi, I. (1998). Enumeration of the conformers of unbranched aliphatic alkanes. Journal of Physical Chemistry A, 102(39), 7698-7703. https://doi.org/10.1021/jp981866i