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 Title: BARRIERS TO INTERNAL ROTATION IN STRUCTURAL ISOMERS OF METHYLIMIDAZOLE DETERMINED BY BROADBAND ROTATIONAL SPECTROSCOPY Author(s): Gougoula, Eva Contributor(s): Walker, Nick ; Heitkämper, Juliane ; Medcraft, Chris Subject(s): Large amplitude motions, internal rotation Abstract: Imidazoles are a class of aromatic compounds with significant biochemical properties. Some imidazoles are found to be key compounds in cancer growth while functionalizing imidazole in order to synthesize new drugs is a field of increasing interest among medicinal chemists. The ground state rotational spectra of 1-, 2-, 4- and 5-methylimidazole were recorded in the 7.0-18.5 GHz frequency range by Chirped Pulse Fourier Transform Microwave Spectroscopy. Solid samples of 2-, 4-, and 5-methylimidazole were transferred into the gas phase through laser ablation in the presence of argon gas undergoing supersonic expansion. Liquid 1-methylimidazole was placed in a bespoke reservoir which allows direct introduction of the molecule into the flow of argon. Ground state rotational constants, A$_{0}$, B$_{0}$, C$_{0}$, centrifugal distortion constants, D$_{J}$, D$_{JK}$, D$_{K}$, d$_{1}$, d$_{2}$, and nuclear quadrupole coupling constants, x$_{aa}$(N), x$_{bb}$(N)-x$_{cc}$(N), were determined for all structural isomers of methylimidazole. Detection of 13C and 15N isotopologues in their natural abundance allowed for determination of atomic coordinates of heavy atoms. V$_{3}$ barriers to internal rotation of the methyl group were determined and provide an insight into the flexibility of the structural isomers. Issue Date: 2019-06-17 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/104524 DOI: 10.15278/isms.2019.MI01 Rights Information: Copyright 2019 Eva Gougoula Date Available in IDEALS: 2019-07-152020-01-25
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