Ab initio and DFT study on 1,4-dinitroglycoluril configurational isomers: cis-DINGU and trans-DINGU

Journal of Hazardous Materials

Volumn 137, Issue 1, 2006, Pages 47-56

  Türker, Lemi ^a   Atalar, Taner ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

cis DINGU; Dinitroglycoluril; Explosives; Nitramines; Nitro compounds; trans DINGU

Indexed keywords

CIS-DINGU; DINITROGLYCOLURIL; NITRAMINES; NITRO COMPOUNDS; TRANS-DINGU;

BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; DISSOCIATION; EXPLOSIVES; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

ISOMERS;

EXPLOSIVE;

BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; DISSOCIATION; EXPLOSIVES; ISOMERS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

EXPLOSIVE; GEOMETRY; NITROGEN COMPOUND;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPARATIVE STUDY; DENSITY FUNCTIONAL THEORY; ELECTRONICS; ENERGY; GEOMETRY; HEAT; ISOMER; THERMODYNAMICS; VIBRATION;

BIOMEDICAL RESEARCH; HAZARDOUS SUBSTANCES; HETEROCYCLIC COMPOUNDS, 2-RING; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NITRO COMPOUNDS; PROTEIN ISOFORMS; SPECTROPHOTOMETRY, INFRARED; URACIL;

EID: 33747760754     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2006.01.060     Document Type: Article

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