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Indian Journal of Engineering and Materials Sciences (IJEMS) >
IJEMS Vol.13 [2006] >
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 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) |
| Source: | IJEMS Vol.13(6) [December 2006]
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