Density functional theory study of piperidine and diazocine compounds

Journal of Hazardous Materials

Volumn 156, Issue 1-3, 2008, Pages 342-347

  Fan, Xiao Wei ^a   Ju, Xue Hai ^a   Xiao, He Ming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Bond dissociation energy; Density functional theory; Detonation properties; Heats of formation; Isodesmic reaction; Piperidine and diazocine compounds

Indexed keywords

CHEMICAL BONDS; COMPUTATION THEORY; DISSOCIATION; SUBSTITUTION REACTIONS;

BOND DISSOCIATION ENERGY; DIAZOCINE COMPOUNDS; ISODESMIC REACTION;

DENSITY FUNCTIONAL THEORY;

AZOCINE DERIVATIVE; PIPERIDINE DERIVATIVE;

CHEMICAL BONDS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; SUBSTITUTION REACTIONS;

CHEMICAL BONDING; MATHEMATICAL ANALYSIS; ORGANIC NITROGEN COMPOUND; QUANTUM MECHANICS; REACTION KINETICS; THERMODYNAMICS;

ARTICLE; CALCULATION; DENSITY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY; HEAT; PREDICTION; PRESSURE; THERMOSTABILITY; VELOCITY;

NITRO COMPOUNDS; PIPERIDINES; THERMODYNAMICS;

EID: 44649102026     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2007.12.024     Document Type: Article

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