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IJEMS Vol.13(6) [December 2006] >


Title: New pathway for quick estimation of gas phase heat of formation of non-aromatic energetic compounds
Authors: Keshavarz, M H
Tehrani, M Kavosh
Pouretedal, H R
Semnani, A
Issue Date: Dec-2006
Publisher: CSIR
IPC CodeC07G
Abstract: A new theoretical approach is presented for calculation of gas phase heats of formation of non-aromatic energetic compounds. It is based on elemental composition and various functional groups of CaHbNcOd non-aromatic energetic compounds. Gas phase heats of formation for 85 non-aromatic energetic compounds are compared with experimental data as well as semi-empirical quantum mechanical PM3 prediction. Root mean square (rms) of deviation for some of them, where experimental data are available, shows 5.1 and 6.7 kcal/mol for new and semi-empirical quantum mechanical PM3 methods respectively.
Page(s): 542-548
ISSN: 0975-1017 (Online); 0971-4588 (Print)
Source:IJEMS Vol.13(6) [December 2006]

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