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The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark

โœ Scribed by Cagnina, Stefania; Rotureau, Patricia; Fayet, Guillaume; Adamo, Carlo


Book ID
120249401
Publisher
Royal Society of Chemistry
Year
2013
Tongue
English
Weight
940 KB
Volume
15
Category
Article
ISSN
1463-9076

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## 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