Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene
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Updated: Feb 15, 2026

Research and Development of High-performance Explosives
Published on: February 20, 2016
Anthony Roucou1, Isabelle Kleiner2, Manuel Goubet3
1Laboratoire de Physico-Chimie de l'Atmosphère (LPCA), EA 4493, Université du Littoral Côte d'Opale, Maison de la Recherche en Environnement Industriel 2 (MREI2), 189A, Avenue Maurice Schumann, 59140, Dunkerque, France.
Abstract:
The monitoring of gas-phase mononitrotoluenes is crucial for defence, civil security and environmental interests because they are used as taggant for TNT detection and in the manufacturing of industrial compounds such as dyestuffs. In this study, we have succeeded to measure and analyse at high-resolution a room temperature rotationally resolved millimetre-wave spectrum of meta-nitrotoluene (3-NT). Experimental and theoretical difficulties have been overcome, in particular, those related to the low vapour pressure of 3-NT and to the presence of a CH3 internal rotation in an almost free rotation regime (V3 =6.7659(24) cm-1 ). Rotational spectra have been recorded in the microwave and millimetre-wave ranges using a supersonic jet Fourier Transform microwave spectrometer (Trot <10 K) and a millimetre-wave frequency multiplication chain (T=293 K), respectively. Spectral analysis of pure rotation lines in the vibrational ground state and in the first torsional excited state supported by quantum chemistry calculations permits the rotational energy of the molecule, the hyperfine structure due to the 14 N nucleus, and the internal rotation of the methyl group to be characterised. A line list is provided for future in situ detection.
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