Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/7594
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
Series/Report no.: C07G
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 C<sub>a</sub>H<sub>b</sub>N<sub>c</sub>O<sub>d</sub> 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.
Description: 542-548
URI: http://hdl.handle.net/123456789/7594
ISSN: 0975-1017 (Online); 0971-4588 (Print)
Appears in Collections:IJEMS Vol.13(6) [December 2006]

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