Conformation and Structure of Ethylbenzene in the Vapour Phase

Peter Scharfenberg, Béla Rozsondai, István Hargittai

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

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
Volume35
Issue number4
DOIs
Publication statusPublished - Apr 1 1980

ASJC Scopus subject areas

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

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