Title :

Large amplitude torsions in nitrotoluene isomers studied by rotational spectroscopy and quantum chemistry calculations

Author(s) :

Roucou, Anthony [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Goubet, Manuel [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Bteich, Sabath [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Kleiner, Isabelle, [Auteur]
Laboratoire Interuniversitaire des Systèmes Atmosphériques [LISA (UMR_7583)]
Cuisset, Arnaud [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]

Conference title :

International Symposium on Molecular Spectroscopy (ISMS 2021)

City :

Urbana Champaign

Country :

Etats-Unis d'Amérique

Start date of the conference :

2021-06-21

Book title :

Proceedings of the 2021 International Symposium on Molecular Spectroscopy

Publisher :

University of Illinois at Urbana-Champaign

Publication date :

2021-12

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

Rotational spectra of ortho-nitrotoluene (2-NT) and para-nitrotoluene(4-NT) have been recorded at low and room temperatures using a supersonic jet Fourier Transform microwave (MW) spectrometer and a millimeter-wave frequency ...
Show more >Rotational spectra of ortho-nitrotoluene (2-NT) and para-nitrotoluene(4-NT) have been recorded at low and room temperatures using a supersonic jet Fourier Transform microwave (MW) spectrometer and a millimeter-wave frequency multiplier chain, respectively. Supported by quantum chemistry calculations,the spectral analysis of pure rotation lines in the vibrational ground state has allowed to characterise the rotational energy, the hyperfine structure due to the 14N nucleus and the internal rotation splittings arising from the methyl group. For 2-NT, an anisotropic internal rotation of coupled CH3 and NO2 torsional motions was identified by quantum chemistry calculations and discussed from the results of the MW analysis. The study of the internal rotation splittings in the spectra of three NT isomers allowed to characterise the internal rotation potentials of the methyl group and to compare them with other mono-substituted toluene derivatives in order to study the isomeric influence on the internal rotation barrier.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL