University of Illinois Urbana-Champaign

Microwave Study Complemented With Computational Data Of Mono-chlorobenzaldehydes

Dohmen, Maria

Content Files
5265.pdf
RA06_5265.pdf

Permalink

https://hdl.handle.net/2142/111113

Description

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
Issue Date
2021-06-24
Keyword(s)
Rotational structure/frequencies
Date of Ingest
  • 2021-09-24T21:09:02Z
  • 2022-01-21T16:09:32Z
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.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/111113
DOI
10.15278/isms.2021.RA06

Owning Collections

Abstracts & Presentations - 2021 International Symposium on Molecular Spectroscopy PRIMARY