Journal
MOLECULAR PHYSICS
Volume 101, Issue 9, Pages 1239-1248Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/0026897031000099853
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Funding
- Engineering and Physical Sciences Research Council [GR/S42071/01] Funding Source: researchfish
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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.
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