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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.
Subject(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, {\it{B}}$_{0}$, centrifugal distortion constants, {\it{D}}$_{\it{J}}$,{\it{D}}$_{\it{JK}}$ and the nuclear quadrupole coupling constants of the nitrogen atoms, ${\chi}_{aa}$(N) and ${\chi}_{bb-cc}$(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 {\it{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.
Issue Date:06/20/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100512
DOI:10.15278/isms.2018.WK10
Other Identifier(s):WK10
Date Available in IDEALS:2018-08-17
2018-12-12


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