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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 Code: | 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 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) |
Appears in Collections: | IJEMS Vol.13(6) [December 2006] |
Files in This Item:
File | Description | Size | Format | |
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IJEMS 13(6) 542-548.pdf | 59.28 kB | Adobe PDF | View/Open |
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