Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives

Quantum chemical theoretical computation was performed on gaseous molecular reaction systems to simulate parallel synthesis of energetic primary explosive precursor 4,6-dinitrobenzofuroxan (4,6-DNBF) and its isomeric derivatives. Related polarized continuum model (PCM) and Materials Studio (MS/forci...

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Bibliographic Details
Published in:Journal of molecular modeling 2020-09, Vol.26 (9), p.240, Article 240
Main Authors: Liu, Yung-Hsien, Wu, Yi-Huan, Li, Jin-Shuh, Liu, Min-Hsien
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemical synthesis
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Computer simulation
Continuum modeling
Derivatives
Energy
Explosives
Lead
Molecular Medicine
Nitric acid
Optimization
Original Paper
Parameter estimation
Potassium
Quantum chemistry
Reagents
Simulation
Sodium
Solvents
Sulfuric acid
Theoretical and Computational Chemistry
Thermodynamic equilibrium
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