Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3,4,5-trinitro-1H-pyrazoles

Journal of Hazardous Materials

Volumn 183, Issue 1-3, 2010, Pages 859-865

  Ravi, P ^a   Gore, G M ^b   Venkatesan, V ^b   Tewari, Surya P ^a   Sikder, A K ^b  

^a UNIVERSITY OF HYDERABAD   (India)

^b HIGH ENERGY MATERIALS RESEARCH LABORATORY   (India)

Author keywords

Detonation performance; DFT method; Electron density; Intramolecular interaction; Trinitropyrazoles

Indexed keywords

DETONATION PERFORMANCE; DFT METHOD; ELECTRON DENSITY; INTRAMOLECULAR INTERACTIONS; TRINITROPYRAZOLES;

CARRIER CONCENTRATION; DETONATION; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE;

DENSITY FUNCTIONAL THEORY;

1 METHYL 3,4,5 TRINITRO 1H PYRAZOLE; 1,3,4,5 TETRANITRO 1H PYRAZOLE; 3,4,5 TRINITRO 1H PYRAZOL 1 AMINE; 3,4,5 TRINITRO 1H PYRAZOLE; PYRAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

EXPLOSIVE; GEOMETRY; MOLECULAR ANALYSIS; THEORETICAL STUDY; THERMODYNAMIC PROPERTY; TRIGGER MECHANISM;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; DENSITY; EXPLOSION; GEOMETRY; MOLECULAR INTERACTION; QUANTUM CHEMISTRY; REACTION OPTIMIZATION; THEORETICAL STUDY; THERMODYNAMICS;

EXPLOSIONS; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR STRUCTURE; PYRAZOLES; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 77956440025     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2010.07.106     Document Type: Article

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