Universität zu Köln

Mueller, Holger S. P., Zingsheim, Oliver, Wehres, Nadine ORCID: 0000-0001-8881-2916, Grabow, Jens-Uwe ORCID: 0000-0002-2663-8091, Lewen, Frank and Schlemmer, Stephan ORCID: 0000-0002-1421-7281 (2017). Rotational Spectroscopy of the Lowest Energy Conformer of 2-Cyanobutane. J. Phys. Chem. A, 121 (38). S. 7121 - 7130. WASHINGTON: AMER CHEMICAL SOC. ISSN 1089-5639

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Abstract

Isopropyl cyanide was recently detected in space as the first branched alkyl compound. Its abundance with respect to n-propyl cyanide in the Galactic center source Sagittarius B2(N2) is about 0.4. Astrochemical model calculations suggest that for the heavier homologue butyl cyanide the branched isomers dominate over the unbranched n-butyl cyanide and that 2-cyanobutane is the most abundant isomer. We have studied the rotational spectrum of 2-cyanobutane between 2 and 24 GHz using Fourier transform microwave spectroscopy and between 36 and 402 GHz employing (sub)millimeter absorption spectroscopy. Transitions of the lowest energy conformer were identified easily. Its s f rotational spectrum is very rich,. and the quantum numbers j and K-a reach values of 111 and 73, respectively. This wealth of data yielded rotational and centrifugal distortion parameters up to tenth order, diagonal and one off-diagonal N-14 nuclear quadrupole coupling, parameters, and. one nuclear spin rotation coupling parameter. We have also carried out quantum chemical calculations in part to facilitate the assignments. The molecule 2-cyanobutane was not found in the present ALMA data of Sagittarius B2(N2),, but it may be found in the more sensitive data that have been completed very recently in the ALMA Cycle 4.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mueller, Holger S. P. UNSPECIFIED UNSPECIFIED UNSPECIFIED Zingsheim, Oliver UNSPECIFIED UNSPECIFIED UNSPECIFIED Wehres, Nadine UNSPECIFIED orcid.org/0000-0001-8881-2916 UNSPECIFIED Grabow, Jens-Uwe UNSPECIFIED orcid.org/0000-0002-2663-8091 UNSPECIFIED Lewen, Frank UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-217345
DOI:	10.1021/acs.jpca.7b06072
Journal or Publication Title:	J. Phys. Chem. A
Volume:	121
Number:	38
Page Range:	S. 7121 - 7130
Date:	2017
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1089-5639
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 DENSITY-FUNCTIONAL THEORY; MOLECULAR-BEAM; INTERSTELLAR CHEMISTRY; COLOGNE DATABASE; METHYL CYANIDE; BUTYL CYANIDE; GAS-PHASE; MICROWAVE; CYANOACETYLENE; SPECTROMETER Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/21734