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Title:ROTATIONAL SPECTRA AND NUCLEAR QUADRUPOLE COUPLING CONSTANTS OF 4-HALOPYRAZOLES C3N2H3X (X = Br, I)
Author(s):Cooper, Graham A.
Contributor(s):Walker, Nick; Legon, Anthony; Medcraft, Chris
Subject(s):(Hyper)fine structure, tunneling
Abstract:The microwave spectra of the heteroaromatic molecules 4-bromopyrazole and 4-iodopyrazole have been recorded for the first time, along with their textit{N}-deuterated isotopologues. These species have recently been found to be useful in structural determination of proteins due to their ability to attach at a variety of binding sites.footnote{J. D. Bauman, J. J. E. K. Harrison, and E. Arnold, textit{IUCrJ} 2016, 3, 51--60} The nuclear quadrupole coupling constants have been fitted, and these have been used to determine the nature of the C-X bond, and related to the strength of the halogen bonds formed by the molecules.
Issue Date:6/23/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96873
DOI:10.15278/isms.2017.FB04
Date Available in IDEALS:2017-07-27


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