DFT study on energetic tetrazolo-[1,5-b]-1,2,4,5-tetrazine and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine derivatives

Journal of Hazardous Materials

Volumn 179, Issue 1-3, 2010, Pages 581-590

  Wei, Tao ^a,b   Zhu, Weihua ^a   Zhang, Jingjing ^b   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b WENZHOU MEDICAL UNIVERSITY   (China)

Author keywords

Bond dissociation energies; Density functional theory; Detonation properties; Heats of formation; Tetrazole and triazole functionalized tetrazine derivatives

Indexed keywords

BOND DISSOCIATION ENERGIES; DETONATION PROPERTIES; FUNCTIONALIZED; HEATS OF FORMATION; TETRAZINES; TETRAZOLES;

CHEMICAL BONDS; DETONATION; DIAMOND FILMS; DISSOCIATION; ENERGY GAP; NITROGEN COMPOUNDS; ORGANIC POLYMERS; SOLIDS; THERMODYNAMIC STABILITY; THERMOGRAVIMETRIC ANALYSIS;

DENSITY FUNCTIONAL THEORY;

1,2,4 TRIAZOLO[4,3 B] 1,2,3,4,5 TETRAZINE DERIVATIVE; NITROGEN DIOXIDE; TETRAZINE DERIVATIVE; TETRAZOLO[1,5 B] 1,2,3,4,5 TETRAZINE DERIVATIVE; UNCLASSIFIED DRUG;

CHEMICAL COMPOUND; CHEMICAL PROCESS; ENERGETICS; ENTHALPY; QUANTUM MECHANICS;

AMINO TERMINAL SEQUENCE; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BINDING; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; THERMOSTABILITY;

ALGORITHMS; BICYCLO COMPOUNDS, HETEROCYCLIC; ELECTRONS; EXPLOSIVE AGENTS; HOT TEMPERATURE; MODELS, STATISTICAL; SOFTWARE; TETRAZOLES; THERMODYNAMICS; TRIAZOLES;

EID: 77952892319     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2010.03.043     Document Type: Article

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