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Issue 8, 2016

Gas phase equilibrium structure of histamine

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Abstract

The first gas electron diffraction (GED) experiment for histamine was carried out. The equilibrium structure of histamine in the gas phase was determined on the basis of the data obtained. The refinement was also supported by the rotational constants obtained in previous studies [B. Vogelsanger, et al., J. Am. Chem. Soc., 1991, 113, 7864–7869; P. Godfrey, et al., J. Am. Chem. Soc., 1998, 120, 10724–10732] and quantum chemical calculations. The proposed mechanism of tautomerization by simultaneous intermolecular transfer of hydrogens in a histamine dimer helps to explain the distribution of tautomers in different experiments. The estimations of the conformational interconversion times provided the explanation for the absence of some conformers in the rotational spectroscopy experiments.

Graphical abstract: Gas phase equilibrium structure of histamine

Supplementary files

Article information


Submitted
14 Dec 2015
Accepted
19 Jan 2016
First published
19 Jan 2016

Phys. Chem. Chem. Phys., 2016,18, 6092-6102
Article type
Paper

Gas phase equilibrium structure of histamine

D. S. Tikhonov, A. N. Rykov, O. E. Grikina and L. S. Khaikin, Phys. Chem. Chem. Phys., 2016, 18, 6092 DOI: 10.1039/C5CP07719B

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