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2013•Advanced materials researchOpen access

The Standard Enthalpies of Formation of Energetic 4,5-dinitroimidazole derivatives: A Theoretical Study

Xin Fang Su, Jing Hua Wei, Hai Wu

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Abstract

The standard enthalpies of formation for 7 derivatives of 4,5-dinitroimidazole in gas at 298 K were determined using isodesmic reactions at B3LYP/6-311G** and B3P86/6-311G** levels. The results indicate that the substitution of nitro group can increase the enthalpies of formation. The more the number of nitro group, the higher the enthalpies of formation. The standard enthalpies of formation of –NO2 and –CH3 substitution compounds on N atom are larger than corresponding ones on C atom.

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The standard enthalpies of formation for 7 derivatives of 4,5-dinitroimidazole in gas at 298 K were determined using isodesmic reactions at B3LYP/6-311G** and B3P86/6-311G** levels. The results indicate that the substitution of nitro group can increase the enthalpies of formation. The more the number of nitro group, the higher the enthalpies of formation. The standard enthalpies of formation of –NO2 and –CH3 substitution compounds on N atom are larger than corresponding ones on C atom.

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Available abstract

The standard enthalpies of formation for 7 derivatives of 4,5-dinitroimidazole in gas at 298 K were determined using isodesmic reactions at B3LYP/6-311G** and B3P86/6-311G** levels. The results indicate that the substitution of nitro group can increase the enthalpies of formation. The more the number of nitro group, the higher the enthalpies of formation. The standard enthalpies of formation of –NO2 and –CH3 substitution compounds on N atom are larger than corresponding ones on C atom.

Key concepts: Isodesmic reaction, Standard enthalpy of formation, Standard enthalpy change of formation, Chemistry, Nitro, Substitution (logic), Atom (system on chip), Group (periodic table)

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