Enumeration of the conformers of unbranched aliphatic alkanes

G. Tasi, Fujio Mizukami, I. Pálinkó, József Csontos, Werner Gyorffy, Padmakumar Nair, Kazuyuki Maeda, Makoto Toba, Shu Ichi Niwa, Yoshimichi Kiyozumi, I. Kiricsi

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Abstract

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
Volume102
Issue number39
Publication statusPublished - Sep 24 1998

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enumeration
Alkanes
alkanes
Heptanes
pentanes
Hexanes
heptanes
butanes
Atoms
octanes
heat of formation
Hydrogen
hydrogen atoms
Carbon
Molecules
Electrons
carbon
atoms
molecules
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Enumeration of the conformers of unbranched aliphatic alkanes. / Tasi, G.; Mizukami, Fujio; Pálinkó, I.; Csontos, József; Gyorffy, Werner; Nair, Padmakumar; Maeda, Kazuyuki; Toba, Makoto; Niwa, Shu Ichi; Kiyozumi, Yoshimichi; Kiricsi, I.

In: Journal of Physical Chemistry A, Vol. 102, No. 39, 24.09.1998, p. 7698-7703.

Research output: Contribution to journalArticle

Tasi, G, Mizukami, F, Pálinkó, I, Csontos, J, Gyorffy, W, Nair, P, Maeda, K, Toba, M, Niwa, SI, Kiyozumi, Y & Kiricsi, I 1998, 'Enumeration of the conformers of unbranched aliphatic alkanes', Journal of Physical Chemistry A, vol. 102, no. 39, pp. 7698-7703.
Tasi G, Mizukami F, Pálinkó I, Csontos J, Gyorffy W, Nair P et al. Enumeration of the conformers of unbranched aliphatic alkanes. Journal of Physical Chemistry A. 1998 Sep 24;102(39):7698-7703.
Tasi, G. ; Mizukami, Fujio ; Pálinkó, I. ; Csontos, József ; Gyorffy, Werner ; Nair, Padmakumar ; Maeda, Kazuyuki ; Toba, Makoto ; Niwa, Shu Ichi ; Kiyozumi, Yoshimichi ; Kiricsi, I. / Enumeration of the conformers of unbranched aliphatic alkanes. In: Journal of Physical Chemistry A. 1998 ; Vol. 102, No. 39. pp. 7698-7703.
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