High resolution spectroscopy of 3-methylbutyronitrile between 2 and 400 GHz

Schlemmer, Stephan

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https://hdl.handle.net/2142/100582 Copy

Description

Title

High resolution spectroscopy of 3-methylbutyronitrile between 2 and 400 GHz

Author(s)

Schlemmer, Stephan

Contributor(s)

• Müller, Holger S. P.
• Grabow, Jens-Uwe
• Lewen, Frank
• Borisov, Kirill
• Wilkins, Olivia H.
• Hermanns, Marius
• Wehres, Nadine

Issue Date

2018-06-20

Keyword(s)

Conformers and isomers

Abstract

We present high-resolution rotational spectroscopy of the two conformers of 3-methylbutyronitrile. Spectra were taken between 2-24 GHz by means of Fourier transform microwave spectroscopy. Spectra between 36 and 402 GHz were recorded by means of frequency modulated (FM) absorption spectroscopy. The analysis yields precise rotational constants and higher order distortion constants, as well as a set of 14N nuclear electric quadrupole coupling parameters. In addition, quantum chemical calculations were performed assisting the assignments. Frequency calculations yield insight into the vibrational energy structure from which partition functions and vibrational correction factors are determined. These are used to determine experimentally and computationally the energy difference between the conformers, which is revealed to be negligeable. Overall, this study provides precise spectroscopic constants for the search of 3-methylbutyronitrile in the interstellar medium. In particular, this molecule is an interesting testcase to check our knowledge of (branched) molecule formation in space.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100582

DOI

10.15278/isms.2018.WJ04

Copyright and License Information

Copyright 2018 Stephan Schlemmer

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