title: Gas phase equilibrium structure of histamine.
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.
authors: Universität Bielefeld, Lehrstuhl für Anorganische Chemie und Strukturchemie, Universitätsstrasse 25, 33615, Bielefeld, Germany. dentix@phys.chem.msu.ru and M. V. Lomonosov Moscow State University, Faculty of Chemistry, Department of Physical Chemistry, GSP-1, 1-3 Leninskiye Gory, 119991 Moscow, Russian Federation.
authors: Denis S
authors: DS
authors: Tikhonov
authors: M. V. Lomonosov Moscow State University, Faculty of Chemistry, Department of Physical Chemistry, GSP-1, 1-3 Leninskiye Gory, 119991 Moscow, Russian Federation.
authors: Anatolii N
authors: AN
authors: Rykov
authors: M. V. Lomonosov Moscow State University, Faculty of Chemistry, Department of Physical Chemistry, GSP-1, 1-3 Leninskiye Gory, 119991 Moscow, Russian Federation.
authors: Olga E
authors: OE
authors: Grikina
authors: M. V. Lomonosov Moscow State University, Faculty of Chemistry, Department of Physical Chemistry, GSP-1, 1-3 Leninskiye Gory, 119991 Moscow, Russian Federation.
authors: Leonid S
authors: LS
authors: Khaikin
mesh_terms: D003198:Computer Simulation; D005740:Gases / Q000737:chemistry*; D006632:Histamine / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D005740:Gases; D006632:Histamine