Towards the detection of explosive taggants: Microwave and millimeter-wave gas phase spectroscopies of 3-nitrotoluene

Roucou, Anthony

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https://hdl.handle.net/2142/100822 Copy

Description

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

Issue Date

2018-06-19

Keyword(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 CH3 in almost free rotation regime (V3=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 (Trot < 10 K) a and a millimeter-wave frequency multiplication chain (T = 293 K) b , 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 14N nucleus and the internal rotation of the methyl group.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100822

DOI

10.15278/isms.2018.TK02

Copyright and License Information

Copyright 2018 Anthony Roucou

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