| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 583246 | Journal of Hazardous Materials | 2008 | 6 Pages |
Abstract
Heats of formation (HOFs) were predicted via isodesmic reactions and DFT-B3LYP method. The HOFs for -NO2 substituted derivations are larger than those of -NF2 substituent groups. Bond dissociation energies (BDE) were calculated via the UB3LYP/6-311G** level. The homolysis of CNF2 or CNO2 bonds is the main step for bond dissociation of the title compounds. Detonation properties of the title compounds were evaluated by using the Kamlet-Jacobs equation.
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Authors
Xiao-Wei Fan, Xue-Hai Ju, He-Ming Xiao,