The rotational spectrum of 2-methylthiazole was recorded using two pulsed molecular jet Fourier transform microwave spectrometers operating in the frequency range of 2–40 GHz. Due to the internal rotation of the methyl group, all rotational transitions were split into A and E symmetry species lines, which were analyzed using the programs XIAM and BELGI-Cs-hyperfine, yielding a methyl torsional barrier of 34.796 75(18) cm−1. This value was compared with that found in other monomethyl substituted aromatic five-membered rings. The 14N quadrupole coupling constants were accurately determined to be χaa = 0.5166(20) MHz, χbb − χcc = −5.2968(50) MHz, and χab = −2.297(10) MHz by fitting 531 hyperfine components. The experimental results were supplemented by quantum chemical calculations.
Skip Nav Destination
,
,
,
,
,
,
Article navigation
7 April 2020
Research Article|
April 02 2020
The microwave spectrum of 2-methylthiazole: 14N nuclear quadrupole coupling and methyl internal rotation Available to Purchase
Thuy Nguyen;
Thuy Nguyen
a)
1
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace
, 61 avenue du Général de Gaulle, F-94010 Créteil, France
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Vinh Van;
Vinh Van
2
Institute of Physical Chemistry, RWTH Aachen University
, Landoltweg 2, D-52074 Aachen, Germany
Search for other works by this author on:
Claudine Gutlé;
Claudine Gutlé
1
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace
, 61 avenue du Général de Gaulle, F-94010 Créteil, France
Search for other works by this author on:
Wolfgang Stahl
;
Wolfgang Stahl
2
Institute of Physical Chemistry, RWTH Aachen University
, Landoltweg 2, D-52074 Aachen, Germany
Search for other works by this author on:
Martin Schwell;
Martin Schwell
1
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace
, 61 avenue du Général de Gaulle, F-94010 Créteil, France
Search for other works by this author on:
Isabelle Kleiner
;
Isabelle Kleiner
1
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace
, 61 avenue du Général de Gaulle, F-94010 Créteil, France
Search for other works by this author on:
Ha Vinh Lam Nguyen
Ha Vinh Lam Nguyen
a)
1
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace
, 61 avenue du Général de Gaulle, F-94010 Créteil, France
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Thuy Nguyen
1,a)
Vinh Van
2
Claudine Gutlé
1
Wolfgang Stahl
2
Martin Schwell
1
Isabelle Kleiner
1
Ha Vinh Lam Nguyen
1,a)
1
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université de Paris, Institut Pierre Simon Laplace
, 61 avenue du Général de Gaulle, F-94010 Créteil, France
2
Institute of Physical Chemistry, RWTH Aachen University
, Landoltweg 2, D-52074 Aachen, Germany
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 152, 134306 (2020)
Article history
Received:
December 17 2019
Accepted:
March 10 2020
Citation
Thuy Nguyen, Vinh Van, Claudine Gutlé, Wolfgang Stahl, Martin Schwell, Isabelle Kleiner, Ha Vinh Lam Nguyen; The microwave spectrum of 2-methylthiazole: 14N nuclear quadrupole coupling and methyl internal rotation. J. Chem. Phys. 7 April 2020; 152 (13): 134306. https://doi.org/10.1063/1.5142857
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
GPAW: An open Python package for electronic structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, et al.
Related Content
Local vs global approaches to treat two equivalent methyl internal rotations and 14N nuclear quadrupole coupling of 2,5-dimethylpyrrole
J. Chem. Phys. (May 2021)
Low barriers to internal rotation in the microwave spectrum of 2,5-dimethylfluorobenzene
J. Chem. Phys. (March 2024)
The effects of two internal rotations in the microwave spectrum of ethyl methyl ketone
J. Chem. Phys. (June 2014)