Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene

Roucou, Anthony; Kleiner, Isabelle; Goubet, Manuel; Bteich, Sabath; Mouret, Gael; Bocquet, Robin; Hindle, Francis; Meerts, W. Leo; Cuisset, Arnaud

DIAL.pr - BOREAL

Accès à distance ? S'identifier sur le proxy UCLouvain

Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene

Primary tabs

Roucou, Anthony [Laboratoire de Physico-Chimie de l’Atmosphère (LPCA) EA 4493, Université du Littoral Côte d’Opale, France]

Kleiner, Isabelle [Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA) CNRS UMR 7583, Universités Paris-Est Créteil & Paris Diderot, France]

Goubet, Manuel [Université Lille 1, CNRS UMR8523-PhLAM-Physique des Lasers Atomes et Molécules F-59000 Lille (France)]

Bteich, Sabath [Université Lille 1, CNRS UMR8523-PhLAM-Physique des Lasers Atomes et Molécules F-59000 Lille (France)] Mouret, Gael [Laboratoire de Physico-Chimie de l’Atmosphère (LPCA) EA 4493, Université du Littoral Côte d’Opale, France] Cuisset, Arnaud [Laboratoire de Physico-Chimie de l’Atmosphère (LPCA) EA 4493, Université du Littoral Côte d’Opale, France]

et al.[show all]

metadata
References

Document type	Article de périodique (Journal article) – Article de recherche
Publication date	2018
Language	Anglais
Journal information	"ChemPhysChem" - Vol. 19, no.9, p. 1056-1067 (2018)
Peer reviewed	yes
Publisher	Wiley
issn	1439-4235
Publication status	Publié
Affiliation	UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links	https://doi.org/10.1002/cphc.201701266[DOI] http://hdl.handle.net/2078.1/211112[Handle]

Östmark Henric, Wallin Sara, Ang How Ghee, Vapor Pressure of Explosives: A Critical Review, 10.1002/prep.201100083
Moore D. S., Instrumentation for trace detection of high explosives, 10.1063/1.1771493
Krause Adam R., Van Neste Charles, Senesac Larry, Thundat Thomas, Finot Eric, Trace explosive detection using photothermal deflection spectroscopy, 10.1063/1.2908181
Snels Marcel, Venezia Teresa, Belfiore Luca, Detection and identification of TNT, 2,4-DNT and 2,6-DNT by near-infrared cavity ringdown spectroscopy, 10.1016/j.cplett.2010.02.065
Prasad R.L, Prasad R, Bhar G.C, Thakur S.N, Photoacoustic spectra and modes of vibration of TNT and RDX at CO2 laser wavelengths, 10.1016/s1386-1425(02)00071-9
European Symposium on Optics for Environmental and Public Safety 1995
Wu Dongdong, Singh Jagdish P., Yueh Fang Y., Monts David L., 2,4,6-Trinitrotoluene detection by laser-photofragmentation–laser-induced fluorescence, 10.1364/ao.35.003998
Mullen Christopher, Irwin Amos, Pond Bethany V., Huestis David L., Coggiola Michael J., Oser Harald, Detection of Explosives and Explosives-Related Compounds by Single Photon Laser Ionization Time-of-Flight Mass Spectrometry, 10.1021/ac060190h
Diez-y-Riega H., Gunawidjaja R., Eilers H., Photoluminescence spectroscopy of 2-nitrotoluene and its photo and photothermal decomposition derivatives, 10.1016/j.jphotochem.2013.06.020
Rodgers James D., Bunce Nigel J., Electrochemical Treatment of 2,4,6-Trinitrotoluene and Related Compounds, 10.1021/es001465s
Widegren Jason A., Bruno Thomas J., Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K†, 10.1021/je900293j
Cuisset Arnaud, Gruet Sébastien, Pirali Olivier, Chamaillé Thierry, Mouret Gaël, Synchrotron FT-FIR spectroscopy of nitro-derivatives vapors: New spectroscopic signatures of explosive taggants and degradation products, 10.1016/j.saa.2014.05.083
Cirtog M., Asselin P., Soulard P., Tremblay B., Madebène B., Alikhani M. E., Georges R., Moudens A., Goubet M., Huet T. R., Pirali O., Roy P., The (CH2)2O−H2O Hydrogen Bonded Complex. Ab Initio Calculations and Fourier Transform Infrared Spectroscopy from Neon Matrix and a New Supersonic Jet Experiment Coupled to the Infrared AILES Beamline of Synchrotron SOLEIL, 10.1021/jp111507z
Høg Jens H., Nygaard Lise, Ole Sørensen G., Microwave spectrum and planarity of nitrobenzene, 10.1016/0022-2860(71)90012-3
Ilyushin V.V., Alekseev E.A., Dyubko S.F., Kleiner I., Hougen J.T., Ground and first excited torsional states of acetamide, 10.1016/j.jms.2004.05.014
Kannengießer Raphaela, Stahl Wolfgang, Nguyen Ha Vinh Lam, Kleiner Isabelle, 14N Nuclear Quadrupole Coupling and Methyl Internal Rotation in N-tert-Butylacetamide As Observed by Microwave Spectroscopy, 10.1021/acs.jpca.6b02111
Foltynowicz Robert J., Allman Ronald E., Zuckerman Eric, Terahertz absorption measurement for gas-phase 2,4-dinitrotoluene from 0.05THz to 2.7THz, 10.1016/j.cplett.2006.09.058
Hougen J.T., Kleiner I., Godefroid M., Selection Rules and Intensity Calculations for a Cs Asymmetric Top Molecule Containing a Methyl Group Internal Rotor, 10.1006/jmsp.1994.1047
Kassi S., Petitprez D., Wlodarczak G., Microwave Fourier transform spectroscopy of t -butylchloride and t -butylbromide isotopic species, 10.1016/s0022-2860(99)00296-3
Tudorie M., Coudert L. H., Huet T. R., Jegouso D., Sedes G., Magnetic hyperfine coupling of a methyl group undergoing internal rotation: A case study of methyl formate, 10.1063/1.3554419
Dreizler, Z. Naturforsch. A, 16, 1354 (1961)
LIN CHUN C., Internal Rotation and Microwave Spectroscopy, 10.1103/revmodphys.31.891
Ilyushin Vadim V., Kisiel Zbigniew, Pszczólkowski Lech, Mäder Heinrich, Hougen Jon T., A new torsion–rotation fitting program for molecules with a sixfold barrier: Application to the microwave spectrum of toluene, 10.1016/j.jms.2009.10.005
Ilyushin Vadim, Rizzato Roberto, Evangelisti Luca, Feng Gang, Maris Assimo, Melandri Sonia, Caminati Walther, Almost free methyl top internal rotation: Rotational spectrum of 2-butynoic acid, 10.1016/j.jms.2011.03.028
Pickett Herbert M., The fitting and prediction of vibration-rotation spectra with spin interactions, 10.1016/0022-2852(91)90393-o
Kleiner I., Asymmetric-top molecules containing one methyl-like internal rotor: Methods and codes for fitting and predicting spectra, 10.1016/j.jms.2009.12.011
Jelisavac D., Cortés Gómez D.C., Nguyen H.V.L., Sutikdja L.W., Stahl W., Kleiner I., The microwave spectrum of the trans conformer of ethyl acetate, 10.1016/j.jms.2009.07.002
Cuisset Arnaud, Drumel Marie-Aline Martin, Hindle Francis, Mouret Gaël, Sadovskií Dmitrií A., Rotational structure of the five lowest frequency fundamental vibrational states of dimethylsulfoxide, 10.1016/j.cplett.2013.09.029
Roucou Anthony, Dhont Guillaume, Cuisset Arnaud, Martin-Drumel Marie-Aline, Thorwirth Sven, Fontanari Daniele, Meerts W. Leo, High resolution study of the ν2 and ν5 rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysis, 10.1063/1.4996655
Mouret Gael, Guinet Mickaël, Cuisset Arnaud, Croize Laurence, Eliet Sophie, Bocquet Robin, Hindle Francis, Versatile Sub-THz Spectrometer for Trace Gas Analysis, 10.1109/jsen.2012.2227055
Pirali O., Kisiel Z., Goubet M., Gruet S., Martin-Drumel M. A., Cuisset A., Hindle F., Mouret G., Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species, 10.1063/1.4913750
Ilyushin V., Kryvda A., Alekseev E., A new joint analysis of the ground and first excited torsional states of methylformate, 10.1016/j.jms.2009.01.016
Kisiel Z., Białkowska-Jaworska E., Pszczółkowski L., Nuclear quadrupole coupling in Cl2C=CHCl and Cl2C=CH2: Evidence for systematic differences in orientations between internuclear and field gradient axes for terminal quadrupolar nuclei, 10.1063/1.477722
Kisiel Z., Białkowska-Jaworska E., Pszczółkowski L., The ∠ICI Bending Satellites in the Millimeter-Wave Rotational Spectra of CH2I2 and CD2I2, 10.1006/jmsp.1999.7971
Martin-Drumel M. A., Hindle F., Mouret G., Cuisset A., Cernicharo J., A COMPLETE SPECTROSCOPIC CHARACTERIZATION OF SO AND ITS ISOTOPOLOGUES UP TO THE TERAHERTZ DOMAIN, 10.1088/0004-637x/799/2/115
Biczysko Malgorzata, Panek Pawel, Scalmani Giovanni, Bloino Julien, Barone Vincenzo, Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies, 10.1021/ct100212p
Larsen Niels Wessel, Internal rotation potential and relaxation of structure in nitrobenzene studied by microwave spectroscopy supported by quantum chemistry, 10.1016/j.molstruc.2009.09.026
Bailey William C, DFT and HF–DFT calculations of quadrupole coupling constants in molecules, 10.1016/s0301-0104(99)00342-0
Goubet Manuel, Motiyenko Roman A., Margulès Laurent, Guillemin Jean-Claude, Synthesis, High-Resolution Millimeter-Wave Spectroscopy, and Ab Initio Calculations of Ethylmercury Hydride, 10.1021/jp302617y
Legon Anthony C., Prereactive Complexes of Dihalogens XY with Lewis Bases B in the Gas Phase: A Systematic Case for the Halogen Analogue B⋅⋅⋅XY of the Hydrogen Bond B⋅⋅⋅HX, 10.1002/(sici)1521-3773(19990917)38:18<2686::aid-anie2686>3.0.co;2-6
Legon Anthony C., Präreaktive Komplexe der Dihalogene XY mit Lewis-Basen B in der Gasphase: eine systematische Studie der Halogen-Analoga B⋅⋅⋅XY der Wasserstoffbrückenbindungen B⋅⋅⋅HX, 10.1002/(sici)1521-3757(19990917)111:18<2850::aid-ange2850>3.0.co;2-6
COX A. P., WARING S., MORGENSTERN K., Quadrupole Hyperfine Splitting in the Microwave Spectrum of Nitromethane, 10.1038/physci229022b0
Grabow, Handbook of High-Resolution Spectroscopy, Vol. 2 (2011)
Myszkiewicz, Phys. Chem. Chem. Phys., 23a, 68 (1968)
Ruiz-Santoyo José Arturo, Wilke Josefin, Wilke Martin, Yi John T., Pratt David W., Schmitt Michael, Álvarez-Valtierra Leonardo, Electronic spectra of 2- and 3-tolunitrile in the gas phase. I. A study of methyl group internal rotation via rovibronically resolved spectroscopy, 10.1063/1.4939796
Kisiel Z., Białkowska-Jaworska E., Pszczółkowski L., Mäder H., Ground state rotational spectrum of toluene, 10.1016/j.jms.2004.05.010
Grabow Jens‐Uwe, Stahl Wolfgang, Dreizler Helmut, A multioctave coaxially oriented beam‐resonator arrangement Fourier‐transform microwave spectrometer, 10.1063/1.1147553
Rudolph, Z. Naturforsch., 56, 635 (2001)
Okuyama Katsuhiko, Mikami Naohiko, Ito Mitsuo, Internal Rotation of the Methyl Group in the Electronically Excited State: o- and m-Toluidine, 10.1155/lc.7.197
Thomsen, Z. Naturforsch., 56, 635 (2001)
Spectroscopie à haute résolution de molécules organiques d'intérêt astrophysique et atmosphérique contenant un ou deux rotateurs internes 2016
Kleiner I., Hougen J.T., Grabow J.-U., Belov S.P., Tretyakov M.Yu., Cosléou J., The Third and Fourth Torsional States of Acetaldehyde, 10.1006/jmsp.1996.0182
Balle T. J., Flygare W. H., Fabry–Perot cavity pulsed Fourier transform microwave spectrometer with a pulsed nozzle particle source, 10.1063/1.1136443
Kassi S., Petitprez D., Wlodarczak G., Microwave spectrum of isotopic species of urea (NH2)2CO, 10.1016/j.jms.2004.05.002
2009
Kendall Rick A., Dunning Thom H., Harrison Robert J., Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions, 10.1063/1.462569
Woon David E., Dunning Thom H., Benchmark calculations with correlated molecular wave functions. VI. Second row A2 and first row/second row AB diatomic molecules, 10.1063/1.468080
Barone Vincenzo, Anharmonic vibrational properties by a fully automated second-order perturbative approach, 10.1063/1.1824881
Grimme Stefan, Steinmetz Marc, Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase, 10.1039/c3cp52293h
Goubet Manuel, Soulard Pascale, Pirali Olivier, Asselin Pierre, Réal Florent, Gruet Sébastien, Huet Thérèse R., Roy Pascale, Georges Robert, Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy, 10.1039/c4cp05684a
Herschbach Dudley R., Calculation of Energy Levels for Internal Torsion and Over‐All Rotation. III, 10.1063/1.1730343

Bibliographic reference	Roucou, Anthony ; Kleiner, Isabelle ; Goubet, Manuel ; Bteich, Sabath ; Mouret, Gael ; et. al. Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene. In: ChemPhysChem, Vol. 19, no.9, p. 1056-1067 (2018)
Permanent URL	http://hdl.handle.net/2078.1/211112

User menu

Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene

Primary tabs

Footer Help

Languages

Footer menu

User menu

Search form

You are here

Towards the Detection of Explosive Taggants: Microwave and Millimetre-Wave Gas-Phase Spectroscopies of 3-Nitrotoluene

Primary tabs

Footer Help

Languages

Footer menu