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

Xin Fang Su; Jing Hua Wei; Hai Ying Wu

doi:10.4028/www.scientific.net/AMR.774-776.484

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 774-776The Standard Enthalpies of Formation of Energetic...

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

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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Periodical:

Advanced Materials Research (Volumes 774-776)

Pages:

484-487

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.774-776.484

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Online since:

September 2013

Authors:

Xin Fang Su, Jing Hua Wei, Hai Ying Wu

Keywords:

4,5-dinitroimidazole, Density Functional Theory (DFT), Standard Enthalpies of Formation

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