Barrier to internal rotation of the nitro group in ortho-nitrophenols from gas-phase electron diffraction

Konstantin B. Borisenko, István Hargittai

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The barrier heights to the internal rotation of the nitro group in 2- nitroresorcinol, 2-nitrophenol, 4,6-dinitroresorcinol, and nitrobenzene have been determined by the application of a dynamic model to the electron diffraction data. With Monte Carlo optimization, the results are invariant to the choice of a particular initial parameter set. The internal motion of the nitro group in 2-nitroresorcinol, 2-nitrophenol, and 4,6-dinitroresorcinol is hindered by higher barriers than in nitrobenzene, as a consequence of intramolecular hydrogen bond formation.

Original languageEnglish
Pages (from-to)171-176
Number of pages6
JournalJournal of Molecular Structure
Volume382
Issue number3
DOIs
Publication statusPublished - Nov 27 1996

Keywords

  • Barrier to internal rotation
  • Electron diffraction
  • Ortho-nitrophenol

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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