| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394365 | Computational and Theoretical Chemistry | 2013 | 36 Pages |
Abstract
⺠The results of DFT and CCSD(T) calculations of a wide series of various carbenes and nitrenes are presented. ⺠Neglecting electron correlation, irrespective of the basis set used, gives unreliable results. ⺠Even simple DFT calculations give results which often nicely correlate with those of high-level calculations. ⺠The proclivity of carbenes and nitrenes to rearrangement is much stronger for the singlet states. ⺠The values of the singlet-triplet splitting ÎEST calculated at different levels of theory are strongly different.
Related Topics
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Physical and Theoretical Chemistry
Authors
Bagrat A. Shainyan, Anton V. Kuzmin, Mikhail Yu. Moskalik,