Conformation and Structure of Ethylbenzene in the Vapour Phase

Peter Scharfenberg, Béla Rozsondai, István Hargittai

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26 Citations (Scopus)


The molecular structure of ethylbenzene has been studied by gas electron diffraction. Experimental intensities and radial distribution are well reproduced by an average structure with τ = 70(3)°, where τ is the angle between the C—C—C(H3) plane and the ring plane, mean (rg) bond lengths (C—C)phenyl = 139.9(3) pm, Cphenyl-C(H2) = 152.4(9) pm, C(H2)—C(H3) = 153.5(12) pm, C—H = 109.4(4) pm, and bond angle C—C—C(H3) = 111.8(15)°. (Estimated total errors are parenthesized.) An also acceptable perpendicular model (τ = 90°) is accompanied by very large vibrational amplitudes, while the coplanar conformation (τ = 0°) is excluded. Mixtures of conformera fit the experimental data as well. The barrier to rotation of the phenyl group is estimated from the average structure to be about 7 kJ mol−1. According to CNDO/2 calculations, only the perpendicular form is stable. The results of a geometry optimization are shown.

Original languageEnglish
Pages (from-to)431-436
Number of pages6
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Issue number4
Publication statusPublished - Apr 1 1980

ASJC Scopus subject areas

  • Mathematical Physics
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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