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Large Amplitude Torsions in Nitrotoluene Isomers Studied by Rotational Spectroscopy and Quantum Chemistry Calculations
Author(s) -
Roucou Anthony,
Goubet Manuel,
Kleiner Isabelle,
Bteich Sabath,
Cuisset Arnaud
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000893
Subject(s) - quantum chemistry , spectroscopy , quantum chemical , chemistry , rotational spectroscopy , quantum , cover (algebra) , anisotropy , computational chemistry , organic chemistry , physics , supramolecular chemistry , molecule , optics , quantum mechanics , mechanical engineering , engineering
The Cover Feature shows the capability of room temperature high‐resolution rotational spectroscopy to identify nitrotoluenes used as explosive taggants similarly to the canine detection (artwork by research engineer Marc Fourmentin). Quantum chemistry calculations performed on the ortho isomer have revealed an anisotropic back‐and‐forth internal rotation of CH 3 and NO 2 . More information can be found in the Article by Anthony Roucou, Arnaud Cuisset and co‐workers.