Microwave spectrum, structure, tautomeric, and conformational composition of 4-vinylimidazole.
作者： Peter D. Godfrey , Evan G. Robertson
DOI: 10.1063/1.4742061
关键词: Quantum chemistry 、 Decarboxylation 、 Conformational isomerism 、 Tautomer 、 Ab initio quantum chemistry methods 、 Spectral line 、 Ab initio 、 Computational chemistry 、 Chemistry 、 Urocanic acid
摘要: The microwave spectra of the two conformers each, 1H and 3H tautomers 4-vinylimidazole, have been measured in 48–72 GHz spectral region. 4-vinylimidazole was generated situ by facile decarboxylation urocanic acid at its vaporization temperature 220 °C. recognition this reaction casts doubt on reliability a previous published spectroscopic study apparently mistakenly thought to be uncontaminated vaporized acid, natural product great interest skin cancer etiology. Quantum chemical theoretical predictions structures each ten possible conformers/tautomers four were performed ab initio MP2/cc-pVTZ level, with vibrational B3LYP/cc-pVTZ M062X/cc-pVTZ levels. predicted values rotational constants for all species found quite inconsistent those observed spectra. For isomers, calculated relati...
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