Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study
โ Scribed by Xiao-Fang Chen; Ji-Feng Liu; Zi-Hui Meng; Ke-Li Han
- Book ID
- 105886480
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 941 KB
- Volume
- 127
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
Electron paramagnetic resonance spectroscopy has been used to probe the decomposition pathway of neat molten 2,4,6-trinitrotoiuene (TNT). The analogs of TNT labelled in the 2-, 2,6-, 4-and 2,4,6positions with =N, and labelled in the it-, 3,s-and a,3,5-position with \*H have been studied, and their s
## Abstract The kinetics and mechanisms of the gasโphase elimination reactions of neopentyl chloride and neopentyl bromide have been studied by means of electronic structure calculations using density functional methods: B3LYP/6โ31G(d,p), B3LYP/ 6โ31++G(d,p), MPW1PW91/6โ31G(d,p), MPW1PW91/6โ31++G(d