Theoretical investigation on heats of formation for derivatives of 1,2,4-triazole
Multimedia Technology（2011）
Abstract
Heats of formation (HOFs) for the derivatives of 1,2,4-triazole in gas at 298 K were determined for the first time using isodesmic reactions at B3P86/6-311G** level. The performance of employed theory level and isodesmic reactions for calculating HOFs was first verified to be accurate to within 1.6 kcal mol-1 by a test molecule system. The data of HOFs indicate that energetic materials with high positive HOFs can be obtained by introducing nitro, nitroamino group substituting at N atom.
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Key words
heats of formation (hofs),reaction kinetics theory,density functional theory,nitro group,energetic materials,nitroamino group,organic compounds,b3p86/6-311g** level,heat of formation,1,2,isodesmic reactions,temperature 298 k,4-triazole,thermal stability,nitrogen,explosives,density function theory,heating
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