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Large Amplitude Torsions in Nitrotoluene Isomers Studied by Rotational Spectroscopy and Quantum Chemistry Calculations
ChemPhysChem ( IF 2.9 ) Pub Date : 2020-11-18 , DOI: 10.1002/cphc.202000893
Anthony Roucou 1, 2 , Manuel Goubet 3 , Isabelle Kleiner 4 , Sabath Bteich 1 , Arnaud Cuisset 1
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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 CH3 and NO2. More information can be found in the Article by Anthony Roucou, Arnaud Cuisset and co‐workers.
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中文翻译:

旋转光谱法和量子化学计算研究硝基甲苯异构体的大振幅扭转

封面功能显示了室温高分辨率旋转光谱法与犬类检测类似的能力,可以识别用作爆炸性标签剂的硝基甲苯(研究工程师Marc Fourmentin的作品)。在邻位异构体上进行的量子化学计算显示,CH 3和NO 2具有各向异性的来回内部旋转。可以在Anthony Roucou,Arnaud Cuisset及其同事的文章中找到更多信息。
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更新日期:2020-11-18
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