The molecular structure of toluene

Frank Pang, James E. Boggs, Péter Pulay, G. Fogarasi

Research output: Contribution to journalArticle

67 Citations (Scopus)


Discrepancies between two recently reported electron diffraction studies of toluene have provided the incentive for an ab initio structural determination at the 4-21 level. The methyl C-H bonds are on the average 0.011 Å longer than the ring C-H bonds. While the average ring C-C and C-H distances are nearly identical with those of benzene, the ring exhibits marked asymmetry, including an unexpected coupling between the ring C-C distances and the angle of methyl rotation.

Original languageEnglish
Pages (from-to)281-287
Number of pages7
JournalJournal of Molecular Structure
Publication statusPublished - Jan 1 1980

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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