On the conformation of triethanolamine and the triethanolammonium ion. The crystal structure of triethanolammonium bromide

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Abstract

The crystal structure of triethanolammonium bromide is reported. The compound is completely isostructural with the Cl- and the SH- salts. The triethanolamine moieties in all known crystal structures invariably have endo conformation. Quantum chemical calculations were carried out to investigate possible crystal packing effects. Optimized geometries were computed for various structural models to establish conformations for the free molecules. The results confirmed that the endo conformation is the most stable regardless of protonation and crystal packing. This conformation makes triethanolamine an ideal agent to form cage compounds (atranes) in trans-esterification reactions.

Original languageEnglish
Pages (from-to)27-33
Number of pages7
JournalJournal of Molecular Structure
Volume377
Issue number1
DOIs
Publication statusPublished - Jan 1 1996

Keywords

  • Ab initio calculation
  • Conformational isomerism
  • Triethanolamine
  • Triethanolammonium ion
  • X-ray crystallography

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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