| Autor: |
Khrapkovskii, G. M., Aristov, I. V., Egorov, D. L., Denisova, Ya. V., Nikolaeva, E. V. |
| Zdroj: |
Russian Journal of Physical Chemistry B: Focus on Physics; Oct2022, Vol. 16 Issue 5, p862-868, 7p |
| Abstrakt: |
The enthalpies of the formation of eight nitropentanes and pentyl radicals are calculated using the G3B3 and G4 multistep (composite) quantum chemical methods, as well as the B3LYP, CAM-B3LYP, and wB97XD density functional methods. Based on these results, the dissociation energies of the C–NO2 (D(C–N)) compounds are determined. The features of the influence of the molecular structure on the value D(C–N) of nitropentanes are considered. The calculated and thermochemical values of the enthalpies of formation of radicals are compared, which show that the most reliable estimates are given by the G4 method (the average absolute value of the error is 2.2 kJ/mol). According to the G4 method, the dissociation energy of the studied compounds varies from 252.8 to 268.2 kJ/mol. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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