Rotational spectra and geometries of four conformers of isolated urocanic acid; and of a complex of urocanic acid with water
Walker, Nick
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https://hdl.handle.net/2142/100512
Description
Title
Rotational spectra and geometries of four conformers of isolated urocanic acid; and of a complex of urocanic acid with water
Author(s)
Walker, Nick
Contributor(s)
Gougoula, Eva
Medcraft, Chris
Cooper, Graham A.
Issue Date
2018-06-20
Keyword(s)
Structure determination
Abstract
The rotational spectra of four conformers of urocanic acid ((2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid) have been measured between 6 and 18 GHz. The molecule was prepared for study through laser vaporisation of a solid target in the presence of argon gas undergoing supersonic expansion into a vacuum chamber. The solid target was composed of urocanic acid, copper powder and a small amount of polyvinyl acetate glue used as binder. Rotational constants, B0, centrifugal distortion constants, DJ ,DJK and the nuclear quadrupole coupling constants of the nitrogen atoms, χaa(N) and χbb−cc(N), have been determined through analysis of the assigned broadband rotational spectra. The geometry of each conformer was identified by comparison of the experimental results with geometries calculated ab initio. Isotopic substitutions at carbon and hydrogen atoms allow further insight into the molecular geometries of the two lowest energy conformers. The geometry of a complex formed between urocanic acid and water will also be described.
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