๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study

โœ 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

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


An EPR study of the thermal decompositio
โœ Jon T. Swanson; Larry P. Davis; R. Cameron Dorey; W. Robert Carper ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 582 KB

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

The reaction mechanism of the gas-phase
โœ Josรฉ R. Mora; Edgar Mรกrquez; Jesus Lezama; Tania Cรณrdova; Gabriel Chuchani ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 240 KB

## Abstract The kinetics and mechanisms of the gasโ€phase elimination reactions of neopentyl chloride and neopentyl bromide have been studied by means of electronic structure calculations using density functional methods: B3LYP/6โ€31G(d,p), B3LYP/ 6โ€31++G(d,p), MPW1PW91/6โ€31G(d,p), MPW1PW91/6โ€31++G(d