Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1H-tetrazole-based polyheterocyclic compounds: Heats of formation, thermal stability, and detonation properties

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3467-3479

  Wei, Tao ^a,b   Wu, Jianzhang ^b   Zhu, Weihua ^a   Zhang, Chenchen ^a   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; Polyheterocyclic systems

Indexed keywords

1,5 BIS(1,2,4,5 TETRAZINE 3 YLAMINO) 1H 1,2,3,4 TETRAZOLE; 1,5 BIS(FURAZAN 3 YLAMINO) 1H 1,2,3,4 TETRAZOLE; 3,4 BIS(1,2,4,5 TETRAZINE 3 YLAMINO)FURAZAN; 3,4 BIS(1H 1,2,3,4 TETRAZOLE 5 YLAMINO)FURAZAN; 3,6 BIS(1H 1,2,3,4 TETRAZOLE 5 YLAMINO) 1,2,4,5 TETRAZINE; FURAZAN DERIVATIVE; HETEROCYCLIC COMPOUND; NITROGEN; TETRAZINE DERIVATIVE; TETRAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; DETONATION; ENERGY; HEAT; PRIORITY JOURNAL; THERMOSTABILITY;

ALGORITHMS; COMPUTER SIMULATION; EXPLOSIVE AGENTS; HETEROCYCLIC COMPOUNDS, BRIDGED-RING; MODELS, MOLECULAR; MONTE CARLO METHOD; NITROGEN; QUANTUM THEORY; TETRAZOLES; THERMODYNAMICS;

SANDFLY FEVER SICILIAN VIRUS;

EID: 84864708873     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1357-8     Document Type: Article

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