Theoretical predictions of chemical degradation reaction mechanisms of RDX and other cyclic nitramines derived from their molecular structures

SAR and QSAR in Environmental Research

Volumn 16, Issue 3, 2005, Pages 203-218

  Qasim, M ^a   Fredrickson, H ^a   McGrath, C ^a   Furey, J ^b   Bajpai, R ^c  

^a US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

^b CSC   (United States)

^c UNIVERSITY OF MISSOURI   (United States)

Author keywords

Classical force field; Cyclic nitramines; Environmental degradation; Semiempirical computational chemistry; Sites of reactivity

Indexed keywords

BIODEGRADATION; COMPUTATION THEORY; DEGRADATION; FREE RADICALS; MOLECULAR MODELING; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION INTERMEDIATES;

CHEMICAL DEGRADATION; CLASSICAL FORCE-FIELDS; COMPUTATIONAL MODELLING; CYCLIC NITRAMINES; DEGRADATION PATHWAYS; DEGRADATION REACTION; REACTION MECHANISM; SEMI-EMPIRICAL; SEMIEMPIRICAL COMPUTATIONAL CHEMISTRY; SITE OF REACTIVITY;

COMPUTATIONAL CHEMISTRY;

EID: 18144395495     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10659360500037032     Document Type: Article

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