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 Title: TOWARDS THE DETECTION OF EXPLOSIVE TAGGANTS: MICROWAVE AND MILLIMETER-WAVE GAS PHASE SPECTROSCOPIES OF 3-NITROTOLUENE Author(s): Roucou, Anthony Contributor(s): Cuisset, Arnaud; Meerts, W. Leo; Hindle, Francis; Bocquet, Robin; Mouret, Gaël; Bteich, Sabath; Goubet, Manuel; Kleiner, Isabelle Subject(s): Large amplitude motions, internal rotation Abstract: The monitoring of gas phase mononitrotoluenes is crucial for defence, civil security and environmental interests since they are used as taggant for TNT detection and in the manufacturing of industrial compounds such as dyestuffs. We have succeeded to measure and analyse at high resolution the room temperature rotationally resolved millimeter-wave spectrum of 3-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 internal rotation of a $\mathrm{CH_3}$ in almost free rotation regime ($V_3$=6.7659(24)~cm$^{-1}$). Rotational spectra have been recorded in the microwave and millimeter-wave ranges using a supersonic jet Fourier Transform microwave spectrometer (${T_{rot}}<10$ K) \footnote{M. Tudorie, et al., J. Chem. Phys. \textbf{134}, (2011), 074314} and a millimeter-wave frequency multiplication chain (${T=293}$ K) \footnote{G. Mouret, et al., IEEE Sens. J. \textbf{13}, (2013), 133-138.}, 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 to characterise the rotational energy of the molecule, the hyperfine structure due to the $^{14}N$ nucleus and the internal rotation of the methyl group.\footnote{A. Roucou et al., ChemPhysChem (2018)} Issue Date: 06/19/18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/100822 DOI: 10.15278/isms.2018.TK02 Other Identifier(s): TK02 Date Available in IDEALS: 2018-08-172018-12-12
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