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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:2019-07-15
2020-01-25


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