Characterisation Of The Structure Of The Hydrogen-bonded Complex, Thiazole…(h2o)2, By Fourier-transform Microwave Spectroscopy

Cummings, Charlotte Nicole

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https://hdl.handle.net/2142/116981 Copy

Description

Title

Characterisation Of The Structure Of The Hydrogen-bonded Complex, Thiazole…(h2o)2, By Fourier-transform Microwave Spectroscopy

Author(s)

Cummings, Charlotte Nicole

Contributor(s)

• Walker, Nick
• Feng, Gang
• Xu, Yuago
• Gougoula, Eva

Issue Date

2022-06-22

Keyword(s)

Non-covalent interactions

Abstract

The microsolvation of aromatic and heteroaromatic rings has been the subject of many microwave spectroscopy studies in recent years. In 2020, Li et al. reported the geometry of the monohydrate complex of thiazole.\footnote{W. Li, J. Chen, Y. Xu, T. Lu, Q. Gou and G. Feng, \emph{Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy}, 2020, \textbf{242}, 118720} Since thiazole contains multiple sites at which intermolecular bonds can form, a complex of thiazole with two water molecules was subsequently searched for. The rotational spectrum of thiazole…(\chem{H_2O})$_{2}$ was recorded over the frequency range 6.5-18.5 GHz while analysing a gaseous sample containing thiazole, water and argon by Chirped-Pulse, Fourier-Transform Microwave (CP-FTMW) spectroscopy at Newcastle University and by COBRA (coaxially oriented beam-resonator arrangement)-FTMW spectroscopy at Chongqing University. Aided by density functional theory (DFT) calculations, the spectrum of thiazole…(\chem{H_2O})$_{2}$ was assigned and rotational constants (\emph{A$_{0}$}, \emph{B$_{0}$} and \emph{C$_{0}$}), centrifugal distortion constants (D$_{J}$, D$_{JK}$, d$_{1}$ and d$_{2}$) and nuclear quadrupole coupling constants (\emph{$\chi$$_{aa}$} and \emph{$\chi$$_{bb-cc}$}) of nitrogen atoms were determined. The microwave spectra of four isotopologues of thiazole…(\chem{H_2O})$_{2}$ have been assigned allowing the determination of structural parameters which include intermolecular bond lengths and angles.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116981&&

DOI

https://doi.org/10.15278/isms.2022.WM02

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Copyright 2022 held by the authors

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