Exploration of decomposition pathways of 2,4,6-trinitrotoluene (TNT) radical ions by means of density functional theory
作者： B. Nguyen Van , E.V. Nikolaeva , A.G. Shamov , G.M. Khrapkovskii , R.V. Tsyshevsky
DOI: 10.1016/J.IJMS.2015.08.016
关键词: Mass spectrometry 、 Trinitrotoluene 、 Mass spectrum 、 Density functional theory 、 Photochemistry 、 Molecule 、 Ion 、 Inorganic chemistry 、 Fragmentation (mass spectrometry) 、 Chemistry 、 Radical ion
摘要: … lower energy than elimination of charged NO 2 − moiety (Scheme 1). The inconsistency between calculated and experimental data can be explained by rapid decomposition of ion C 7 …
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