Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling

Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling

Decomposition mechanisms, activation barriers, Arrhenius parameters, and reaction kinetics of the novel explosive compounds, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (BNFF-1), and 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (ANFF-1) were explored...

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Bibliographic Details
Main Authors: Maija M. Kuklja, Roman V. Tsyshevsky
Format: Article
Language:English
Published: MDPI AG 2013-07-01
Series:Molecules
Subjects:
molecular materials
high explosives
LLM-175
LLM-172
heterocycles
activation barrier and transition state
density functional theory
Online Access:http://www.mdpi.com/1420-3049/18/7/8500

Internet

http://www.mdpi.com/1420-3049/18/7/8500

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