Universität zu Köln

Wehres, Nadine ORCID: 0000-0001-8881-2916, Hermanns, Marius, Wilkins, Olivia H., Borisov, Kirill, Lewen, Frank, Grabow, Jens-Uwe ORCID: 0000-0002-2663-8091, Schlemmer, Stephan ORCID: 0000-0002-1421-7281 and Mueller, Holger S. P. (2018). Rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN) between 2 and 400 GHz. Astron. Astrophys., 615. LES ULIS CEDEX A: EDP SCIENCES S A. ISSN 1432-0746

Full text not available from this repository.

Abstract

We present high-resolution rotational spectroscopy of the two conformers of 3-methylbutyronitrile (C4H9CN). Spectra were taken between 2 and 24 GHz by means of Fourier transform microwave spectroscopy. Spectra between 36 and 403 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 N-14 nuclear electric quadrupole coupling parameters for each of the two conformers. In addition, quantum chemical calculations were performed in order to assist the assignments. Frequency calculations yield insight into the vibrational energy structure of the two conformers, from which partition functions and vibrational correction factors are determined. These factors are used to determine experimentally and computationally the energy difference between the two conformers, which is revealed to be negligible. Overall, this study provides precise spectroscopic constants for the search of 3-methylbutyronitrile in the interstellar medium. In particular, this molecule is a perfect test case for our knowledge of branched molecule formation in space.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Wehres, Nadine UNSPECIFIED orcid.org/0000-0001-8881-2916 UNSPECIFIED Hermanns, Marius UNSPECIFIED UNSPECIFIED UNSPECIFIED Wilkins, Olivia H. UNSPECIFIED UNSPECIFIED UNSPECIFIED Borisov, Kirill UNSPECIFIED UNSPECIFIED UNSPECIFIED Lewen, Frank UNSPECIFIED UNSPECIFIED UNSPECIFIED Grabow, Jens-Uwe UNSPECIFIED orcid.org/0000-0002-2663-8091 UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED Mueller, Holger S. P. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-179469
DOI:	10.1051/0004-6361/201832994
Journal or Publication Title:	Astron. Astrophys.
Volume:	615
Date:	2018
Publisher:	EDP SCIENCES S A
Place of Publication:	LES ULIS CEDEX A
ISSN:	1432-0746
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics I
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ETHYL CYANIDE CH3CH2CN; METHYL CYANIDE; MOLECULAR-SPECTROSCOPY; EXPERIMENTAL SPECTRUM; WAVE SPECTROSCOPY; COLOGNE DATABASE; MILLIMETER; MICROWAVE; SPECTROMETER; PREDICTION Multiple languages Astronomy & Astrophysics Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/17946