| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394822 | Computational and Theoretical Chemistry | 2012 | 10 Pages |
Abstract
⺠We studied effect of halogen substituents on C-N bond strength in nitromethane. ⺠Multilevel composite and DFT methods were employed. ⺠Formation enthalpies were calculated using atomization approach and isodesmic reactions. ⺠It was found that accumulation of chlorine atoms has significantly stronger effect on C-N bond strength. ⺠Involving of isodesmic reactions improve drastically accuracy of B3LYP estimations.
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Authors
Grigorii M. Khrapkovskii, Alexander G. Shamov, Roman V. Tsyshevsky, Denis V. Chachkov, Daniil L. Egorov, Ilia V. Aristov,