Microwave spectroscopic and theoretical examination of allyl isothiocyanate conformational space
Stitsky , Joseph
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https://hdl.handle.net/2142/104222
Description
Title
Microwave spectroscopic and theoretical examination of allyl isothiocyanate conformational space
Author(s)
Stitsky , Joseph
Contributor(s)
van Wijngaarden, Jennifer
Silva, Weslley G.D.P.
Sun, Wenhao
Issue Date
2019-06-18
Keyword(s)
Conformers and isomers
Abstract
A spectroscopic analysis of allyl isothiocyanate \chem{(CH_2=CHCH_2NCS)} was conducted via chirped-pulse and Balle-Flygare Fourier Transform microwave (FTMW) spectroscopy in the 7-25 GHz range. Rotational transitions associated with the different conformers were assigned based on information gathered from quantum-chemical calculations computed at B3LYP-D3(BJ) and MP2 levels of theory using the Dunning cc-pVTZ basis set. The results showed the existence of two conformers, the gauche conformer, which was reported in previous work\footnote{Maiti, S.; Jaman, A. I.; Nandi, R. N. \textit{J. Mol. Spectrosc.} \textbf{165} (1994), 168-172 } as well as the first reported existence of a second conformer which corresponds to the global minimum. Spectroscopic assignments included transitions due to both parent conformers, $^{34}$S, $^{13}$C and $^{15}$N singly substituted isotopic species as well as hyperfine splitting due to the presence of $^{14}$N.
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