Proportions of Species Observed in Jet Spectroscopy−Vibrational Energy Effects: Histamine Tautomers and Conformers
Author:
Affiliation:
1. Contribution from the Centre for High-Resolution Spectroscopy & Opto-electronic Technology, Chemistry Department, Monash University, Wellington Road, Clayton, Victoria, 3168, Australia
Publisher
American Chemical Society (ACS)
Subject
Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis
Link
https://pubs.acs.org/doi/pdf/10.1021/ja980560m
Reference18 articles.
1. The missing conformers of glycine and alanine: relaxation in seeded supersonic jets
2. Histamine (Figure 1) has been the subject of a voluminous literature because of its biological importance. Its biological activity has stimulated various studies of its tautomerism and geometry, including NMR studies in solution,3an X-ray crystallographic study,4a structural study of jet-cooled histamine vapour by millimetre-wave spectroscopy5and by molecular orbital calculations of varying sophistication.5,6The results of these studies were not completely in agreement as to which tautomer/conformer is the most stable. However the millimeter-wave study of the vapour pointed to species N(1)G IVa and N(3)G Ib (see Figure 2)7as being the most stable, with two other species also being present in moderate amounts. These findings were roughly in qualitative harmony with the most complete ab initio molecular orbital calculations reported to that time3in that the four species identified experimentally were among the five lowest energy species as predicted by both RHF/3-21G and RHF/6-31G ab initio calculations.
3. Conformation of histamine derivatives. 2. Molecular orbital calculations of preferred conformations in relation to dual receptor activity
4. Rotational spectra of biomolecules: histamine
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