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Title:Microwave Study Complemented With Computational Data Of Mono-chlorobenzaldehydes
Author(s):Dohmen, Maria
Contributor(s):Obenchain, Daniel A.; Schnell, Melanie; Brown, Gordon G; Pinacho, Pablo; Arnold, Sean
Subject(s):Rotational structure/frequencies
Abstract:The coupling of the quadrupolar moment of a nucleus to the molecular rotation causes hyperfine splitting of the rotational transitions, which provides important information about electronic environment and therefore chemical properties. It occurs when the molecular rotation couples with the nuclear spin. Since the coupling is highly sensitive to the electric field gradient, it is useful for structure determination and cross-validation of predicted electric field gradients by quantum chemical calculations.\par The series of mono-halogenated benzaldehydes containing fluorine has already been studied \footnote{W. Sun, I.B. Lozada, J. van Wijngaarden, \textit{J. Phys. Chem. Chem. A}, \textbf{2018}, \textit{122}, 2060.}$^{,}$\footnote{J. L. Alonso, R. M. Villamañán, \textit{J. Chem. Soc., Faraday Trans. 2}, \textbf{1989}, \textit{85}, 137-149.}. We expand on the series by replacing fluorine with a quadrupolar halogen atom ($I(\chem{Cl})= \frac{3}{2}$), presenting broadband \footnote{S. Arnold, J. Garrett, G. Brown, \textit{68. Symposium ISMS}, RK15, \textbf{2013}.} and cavity microwave spectroscopy results of \textit{ortho-, meta-,} and \textit{para}-chlorobenzaldehyde. The quadrupolar coupling of the chlorine nucleus acts as a local probe for changes of the electric field gradient between the different isomers. The quadrupolar coupling constants are used to benchmark the description of the electric field gradient through dispersion corrected quantum chemical calculations. These studies serve as a baseline for future gas-phase complex studies involving chlorobenzaldehyde and analogue molecules with the heavier halogens, which have more complex spectra.
Issue Date:2021-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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