e-journal

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

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Abstract.
Quantum chemical calculations are used to compute the heats of formation (HOFs) for 24 nitroester (NE)
energetic compounds in which only 5 nitroester energetic compounds have the available experimental
heats of formation. The heats of formation of the five compounds are calculated from isodesmic reactions
by employing the hybrid density functional theory (DFT) (B3LYP, B3PW91, and B3P86) methods with 6-31G** and 6-311G** basis sets. It is demonstrated that B3PW91/6-31G** method can yield reliable HOFs, which has the mean absolute deviation of 1.1 kcal/mol. The HOFs of other 19 nitroester energetic compounds are calculated by using B3PW91/6-31G** method. Through the analysis of the calculated result, it is found that the computed heat of formation decreases when the number of methylene (CH2) group increases for normal chain nitroester compounds. The further study shows that our results about gasphase heats of formation of nitroester compounds are better than the results of Muthurajan et al. [H.Muthurajan, R. Sivabalan, M.B. Talawar, M. Anniyappan, S. Venugopalan, Prediction of heat of formation and related parameters of high energy materials, J. Hazard. Mater. A133 (2006) 30–45], and Byrd Edward and Rice Betsy [F.C. Byrd Edward, M. Rice Betsy, Improved prediction of heats of formation of energetic materials using quantum mechanical calculations, J. Phys. Chem. A 110 (2006) 1005–1013]. In addition, the condensed phase heat of formation of the nitroester compounds are computed through the same method of Byrd Edward and Rice Betsy.

Keywords:
Heat of formation
Density functional theory
Nitroester energetic materials
Isodesmic reactions

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Informasi Detail

Judul Seri

Journal of Hazardous Materials

No. Panggil

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Penerbit

London : Elsevier B.V.., 2009

Deskripsi Fisik

Journal of Hazardous Materials 165 (2009) 372–378

Bahasa

English

ISBN/ISSN

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Klasifikasi

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Tipe Isi

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Tipe Media

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Tipe Pembawa

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Edisi

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Subjek

LINGKUNGAN HIDUP

Info Detail Spesifik

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Pernyataan Tanggungjawab

agus

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