Microwave spectrum and internal rotation of the thioacetic acid ‒ water complex
Huff, Anna
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https://hdl.handle.net/2142/104296
Description
Title
Microwave spectrum and internal rotation of the thioacetic acid ‒ water complex
Author(s)
Huff, Anna
Contributor(s)
Leopold, Kenneth R.
Smith, C.J.
Issue Date
2019-06-18
Keyword(s)
Non-covalent interactions
Abstract
The rotational spectrum of CH$_{3}$COSH-H$_{2}$O has been observed by pulsed-nozzle Fourier transform microwave spectroscopy. Spectra were also recorded for the CH$_{3}$COSH-D$_{2}$O and CH$_{3}$CO$^{34}$SH-H$_{2}$O isotopologues. A and E internal rotor states were observed for each species and the spectra were fit with the XIAM internal rotation program. Preliminary fits have resulted in a methyl internal rotation barrier of \textit{V}$_{3}$ = 34.1290(28) cm$^{-1}$ for the parent CH$_{3}$COSH-H$_{2}$O complex, which is in reasonable agreement with the value predicted at the M06-2X/6-311++G(3df,3pd) level of theory (\textit{V}$_{3}$ = 43.9 cm$^{-1}$). In comparison with the free \textit{syn}-thioacetic acid monomer (\textit{V}$_{3}$ = 76.300(12) cm$^{-1}$), the value of \textit{V}$_{3}$ decreased by over half as a result of complexation with water.
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