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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: 2018-08-172018-12-12
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