Neurotransmitters in the gas phase: hydrated noradrenaline

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

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)

Abstract

The conformational and molecular structures of singly hydrated noradrenaline complexes have been explored through a combination of electronic structure computation (at the B3LYP/ 6- 31+ G*, MP2/ 6- 31+ G* and MP2/ aug-cc-pVDZ levels of theory) and mass-selected ultraviolet and infrared ion-dip spectroscopy following laser ablation of the neurotransmitter into a freely expanding moist argon jet. Under these conditions, almost all the hydrated complexes are located in the global minimum energy configuration, associated with an extended, AG1a, ethanolamine side-chain conformation; the water molecule, which is located slightly above the plane of the catechol ring, is bound primarily as a proton acceptor to the m-OH substituent, and only weakly, as a proton donor, to the hydroxyl group on the side chain.

Original languageEnglish
Pages (from-to)4519-4526
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume5
DOIs
Publication statusPublished - 2003

Keywords

  • AB-INITIO CALCULATIONS
  • PROTEIN-COUPLED RECEPTORS
  • ION-DIP SPECTROSCOPY
  • WATER
  • CLUSTERS
  • CATECHOL
  • MOLECULES
  • COMPLEX
  • S-0
  • CONFORMATION

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