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 Copy

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

6/23/2017

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/96873

DOI

10.15278/isms.2017.FB04

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