Quantum chemical study on nitroimidazole, polynitroimidazole and their methyl derivatives

Journal of Hazardous Materials

Volumn 161, Issue 1, 2009, Pages 551-558

  Su, Xinfang ^a   Cheng, Xinlu ^a   Meng, Chuanmin ^b   Yuan, Xiaoli ^a  

^a SICHUAN UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Bond dissociation energy; Density functional theory; Heat of formation; Impact sensitivity; Polynitroimidazole

Indexed keywords

CHEMICAL BONDS; DISSOCIATION; NITROGEN REMOVAL; ORGANIC POLYMERS; QUANTUM CHEMISTRY; SEWAGE TREATMENT PLANTS; THERMOCHEMISTRY;

BOND DISSOCIATION ENERGY; HEAT OF FORMATION; HEATS OF FORMATIONS; HOMOLYTIC BONDS; IMIDAZOLE RINGS; IMPACT SENSITIVITIES; IMPACT SENSITIVITY; ISODESMIC; METHYL DERIVATIVES; NITROIMIDAZOLE; NITROIMIDAZOLES; POLYNITROIMIDAZOLE; QUANTUM CHEMICAL STUDIES; TITLE COMPOUNDS; TOTAL ENERGIES; WORK REACTIONS;

DENSITY FUNCTIONAL THEORY;

CARBON; IMIDAZOLE; NITROGEN; NITROGEN DIOXIDE; NITROIMIDAZOLE; NITROIMIDAZOLE DERIVATIVE; POLYNITROIMIDAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

CARBON; NITROGEN; QUANTUM MECHANICS;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; QUANTUM CHEMISTRY; SENSITIVITY ANALYSIS;

ELECTRONS; GASES; METHYLATION; MOLECULAR STRUCTURE; NITROIMIDAZOLES; POLYMERS; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

EID: 56149084080     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2008.03.135     Document Type: Article

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