Microwave spectrum and substitution structure of syn thiobenzoic acid

Aaron J. Reynolds, Kenneth R. Leopold

Research output: Contribution to journalArticlepeer-review


The rotational spectrum of the syn conformer of thiobenzoic acid (C6H5COSH) has been observed by Fourier transform microwave spectroscopy in a supersonic jet. Spectra of all singly-substituted isotopologues involving 13C, as well as the 18O, 33S, 34S, and −SD derivatives have also been recorded. The isotopic data have been used to derive structural parameters of the molecular frame. The results are compared with density functional theory calculations at theM06-2X/6-311++G(d,p) level and show excellent agreement. The molecule is planar at the equilibrium geometry, and calculations of the energy profile for out-of-plane torsion of the SH group are presented. The anti conformer was not observed, consistent with calculations which indicate that it lies 2.6 kcal/mol higher in energy than the syn form.

Original languageEnglish (US)
Article number111787
JournalJournal of molecular spectroscopy
StatePublished - Apr 2023

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (Grant No. CHE 1953528 ) and the Minnesota Supercomputing Institute.

Publisher Copyright:
© 2023 Elsevier Inc.


  • Conformation
  • Microwave spectrum
  • Molecular structure
  • Thiobenzoic acid


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