Substituent effects on heats of formation, group interactions, and detonation properties of polyazidocubanes

Journal of Computational Chemistry

Volumn 26, Issue 12, 2005, Pages 1263-1269

  Ju, Xue Hai ^a   Wang, Xin ^a   Bei, Feng Li ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Bond order; Density functional theory; Detonation properties; Hartree Fock and MP2; Heats of formation; Interactions among the azido groups; Isodesmic reactions; Polyazidocubanes

Indexed keywords

CHEMICAL BONDS; CONFORMATIONS; DETONATION; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

BOND-ORDER; DENSITY FUNCTIONAL THEORY; DETONATION PROPERTIES; HARTREE-FOCK AND MP2; HEATS OF FORMATION; INTERACTIONS AMONG THE AZIDO GROUPS; ISODESMIC REACTIONS; POLYAZIDOCUBANES;

ORGANIC POLYMERS;

EID: 24344443303     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20263     Document Type: Article

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