Rotational spectra and nuclear quadrupole coupling constants of 4-halopyrazoles C3N2H3X (X = Br, I)
Cooper, Graham A.
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https://hdl.handle.net/2142/96873
Description
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
Issue Date
2017-06-23
Keyword(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.
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