Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline

Lavina C. Snoek, Tanja Van Mourik, John P. Simons

Research output: Contribution to journalArticlepeer-review

69 Citations (Scopus)

Abstract

The conformational structures of noradrenaline, isolated in the gas phase, have been explored through a combination of electronic structure computation (at the B3LYP/6-31 + G*, MP2/6-31 + G*, MP2/aug-cc-pVDZ and CIS/6-31 + G* levels of theory) and mass selected ultraviolet and infrared ion dip spectroscopy (following laser ablation of the neurotransmitter into a pulsed supersonic argon expansion). Despite the many possible low-lying conformational possibilities predicted by theory, almost the entire population of jet-cooled noradrenaline adopts the global minimum structure, associated with an extended, AG1a, ethanolamine side chain conformation. Intramolecular hydrogen bonds are formed between the neighbouring hydroxyl groups on the catechol ring and between the hydroxyl and amino groups on the side chain.

Original languageEnglish
Pages (from-to)1239-1248
Number of pages10
JournalMolecular Physics
Volume101
Issue number9
DOIs
Publication statusPublished - May 2003

Keywords

  • MILLIMETER-WAVE SPECTROSCOPY
  • ELECTRONIC-TRANSITION MOMENT
  • SEEDED SUPERSONIC JETS
  • ION-DIP SPECTROSCOPY
  • CONFORMATIONAL PREFERENCES
  • 2-PHENYLETHYL ALCOHOL
  • TRYPTOPHAN PEPTIDES
  • HYDRATED CLUSTERS
  • LASER-DESORPTION
  • S-1 STATE

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