Microwave spectroscopic and theoretical examination of allyl isothiocyanate conformational space

Stitsky , Joseph

Permalink

https://hdl.handle.net/2142/104222 Copy

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

Owning Collections