The heats of formation in a series of nitroester energetic compounds: A theoretical study

Journal of Hazardous Materials

Volumn 165, Issue 1-3, 2009, Pages 372-378

  Li, Xiaohong ^a,b   Tang, Zhengxin ^a   Zhang, Xianzhou ^c   Yang, Xiangdong ^b  

^a HENAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SICHUAN UNIVERSITY   (China)

^c HENAN NORMAL UNIVERSITY   (China)

Author keywords

Density functional theory; Heat of formation; Isodesmic reactions; Nitroester energetic materials

Indexed keywords

BASIS SETS; CONDENSED-PHASE; ENERGETIC COMPOUNDS; GAS-PHASE; HEAT OF FORMATION; HEATS OF FORMATIONS; HIGH-ENERGY MATERIALS; HYBRID DENSITY FUNCTIONAL THEORIES; ISODESMIC REACTIONS; MEAN ABSOLUTE DEVIATIONS; NITROESTER ENERGETIC MATERIALS; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-MECHANICAL CALCULATIONS; THEORETICAL STUDIES;

CHEMICAL COMPOUNDS; FUNCTIONAL MATERIALS; QUANTUM CHEMISTRY; THERMOCHEMISTRY;

DENSITY FUNCTIONAL THEORY;

CARBENE; ESTER DERIVATIVE; NITROESTER; UNCLASSIFIED DRUG;

CONDENSATION; ENERGETICS; ESTER; NITROGEN COMPOUND; QUANTUM MECHANICS;

ARTICLE; CHEMICAL REACTION; ENERGY TRANSFER; QUANTUM CHEMISTRY;

ESTERS; MODELS, MOLECULAR; NITRO COMPOUNDS; THERMODYNAMICS;

EID: 64549119483     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2008.10.003     Document Type: Article

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