14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole - Archive ouverte HAL
Article Dans Une Revue Molecular Physics Année : 2020

14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole

Résumé

Using two molecular jet Fourier transform microwave spectrometers, the rotational spectrum of 2methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the methyl group a barrier height of 279.7183(26) cm −1 was deduced. Because of the 14 N nucleus, all lines show a quadrupole hyperfine structure. The microwave spectra were analyzed using the XIAM and BELGI-Cs-hyperfine codes. The XIAM code enabled us to reproduce the whole data set with a root-mean-square deviation of 5.6 kHz while the BELGI-Cshyperfine code could provide a better root-mean-square almost by a factor of 2 compared to that of XIAM. The experimental results were complemented by quantum chemical calculations. The values of the methyl torsional barrier and the 14 N nuclear quadrupole coupling constants are discussed and compared with other methyl substituted pyrroles as well as other aromatic five-membered rings.
Fichier principal
Vignette du fichier
2-MP-for-HAL.pdf (650.34 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03360589 , version 1 (30-09-2021)

Identifiants

Citer

Thuy Nguyen, Christina Dindic, Wolfgang Stahl, Ha Vinh Lam Nguyen, Isabelle Kleiner. 14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole. Molecular Physics, 2020, The 26th Colloquium on High-Resolution Molecular Spectroscopy, 118 (11), pp.1668572. ⟨10.1080/00268976.2019.1668572⟩. ⟨hal-03360589⟩
30 Consultations
98 Téléchargements

Altmetric

Partager

More