Title :

Microwave spectra of dinitrotoluene isomers: a new step towards the detection of explosive vapors

Author(s) :

Chrayteh, Mhamad [Orateur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Drean, Pascal [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Goubet, Manuel [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Roucou, Anthony [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Cuisset, Arnaud [Auteur correspondant]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]

Conference title :

Journées plénières 2022 du GDR EMIE - Groupement De Recherche Edifices Moléculaires Isolés et Environnés

Conference organizers(s) :

PhLAM - laboratoire de Physique des Lasers, Atomes et Molécules, Université de Lille
LPCA - Laboratoire de Physico-Chimie de l'Atmosphère, Université du Littoral Côte d'Opale

City :

Dunkerque

Country :

France

Start date of the conference :

2022-06-14

Publication date :

2022-06-14

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

The spectroscopic characterization of explosives taggants, like nitrotoluenes (NT) used for the TNT detection, is a research subject of growing interest. Recently, the spectroscopic studies of the three NT isomers in the ...
Show more >The spectroscopic characterization of explosives taggants, like nitrotoluenes (NT) used for the TNT detection, is a research subject of growing interest. Recently, the spectroscopic studies of the three NT isomers in the microwave and millimeter-wave ranges were reported [1,2]. We present the gas-phase rotational spectroscopic study of weakly volatile dinitrotoluenes (DNT) isomers. The pure rotational spectrum of, 2,4-DNT and 2,6-DNT was recorded in microwave range (2-20 GHz) using a Fabry-Perot Fourier-transform microwave (FP-FTMW) technique coupled to a pulsed supersonic jet. The spectral analysis was supported by quantum chemical calculations carried out at the B98/cc-pvtz and MP2/cc-pvtz levels of theory. The spectra of DNT were complicated by the presence of two 14N nucleus giving rise to congested hyperfine structures. The methyl group internal rotation barriers were calculated at the B98/cc- pvtz level of theory to be V₃=563 cm^-1 and V₃= 696 cm^-1 for 2,4- and 2,6-DNT, respectively. Although no splitting due to internal rotation was observed for 2,6-DNT, several splittings were observed for 2,4-DNT and their analysis in under progress. The semi-rigid and the nuclear quadrupole couplings descriptions obtained from the spectral analysis are presented. An anisotropic internal rotation of the coupled -CH₃ and -NO₂ torsional motions, as already mentioned for 2-NT [1], will be discussed for 2,4-DNT.<br><br>[1] A. Roucou, M. Goubet, I. Kleiner, S. Bteich, et A. Cuisset, ChemPhysChem, <b>21</b>, 2523-2538 (2020).<br>[2] A. Roucou, I. Kleiner, M. Goubet, S. Bteich, G. Mouret, R. Bocquet, F. Hindle, W. L. Meerts, et A. Cuisset, <i>ChemPhysChem,</i>, <b>19</b>, 1056-1067 (2018).<br>Acknowledgment: This work received financial support from the French Agence Nationale de la Recherche via funding of the project Millimeter-wave Explosive Taggant vapors Investigations using Spectral taxonomy (METIS) under contract number ANR-20-ASTR-0016-03.Show less >

Language :

Anglais

Peer reviewed article :

Non

Audience :

Internationale

Popular science :

Non

ANR Project :

Recherche de vapeurs de marqueurs d'explosifs par taxonomie spectrale dans le domaine des ondes millimétriques

Collections :

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

Source :

Harvested from HAL