| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382250 | Chemical Physics Letters | 2013 | 4 Pages |
Abstract
⺠We examine the relative stability of α-, β- and γ-ketonic and enolic radicals. ⺠In α- and γ-radicals, UMP2 and DFT schemes all favor ketonic form. ⺠In β-radicals, the UMP2 favors ketonic radical. ⺠In β-radicals, DFT and CCSD(T) schemes prefer enolic ones. ⺠The failure of UMP2 comes from the spin contamination problem for enolic form.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yu-Wei Huang, Venkatesan Srinivasadesikan, Wei-Hong Chen, Shyi-Long Lee,