MICROWAVE SPECTRUM AND STRUCTURE OF THIOBENZOIC ACID (C₆H₅COSH)

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https://hdl.handle.net/2142/122410

Title: MICROWAVE SPECTRUM AND STRUCTURE OF THIOBENZOIC ACID (C₆H₅COSH)
Author(s): Reynolds, Aaron J
Contributor(s): Leopold, Kenneth R.
Issue Date: 2023-06-21
Keyword(s): Structure determination
Abstract: We report the characterization of thiobenzoic acid (C₆H₅COSH) by broadband and cavity microwave spectroscopy. Assignment of the chirped-pulse spectrum was carried out with the DAPPERS software. Using cavity spectroscopy, isotopologue spectra were observed for all carbons (¹³C), the oxygen (¹⁸O), and the sulfur (³⁴S and ³³S). Hyperfine structure for ³³S was observed and quadrupole coupling constants were determined. Spectra of the deuterated species were obtained via H/D exchange in a mixture of thiobenzoic acid and D₂O. A Kraitchman analysis was performed using all heavy-atom isotopic data, and yielded excellent agreement with M06-2X 6-311++G(d,p) calculations. No conformers or tautomers were observed.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: Text
Language: eng
Handle URL: https://hdl.handle.net/2142/122410
DOI: https://doi.org/10.15278/isms.2023.6970