University of Illinois Urbana-Champaign

Microwave spectroscopic and theoretical examination of allyl isothiocyanate conformational space

Stitsky , Joseph

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1376250.pptx
3750.pdf

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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
Date of Ingest
  • 2019-07-15T22:16:23Z
  • 2020-01-25T19:29:31Z
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.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/104222
DOI
https://doi.org/10.15278/isms.2019.TJ06
Copyright and License Information
Copyright 2019 Joseph Stitsky

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Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY