| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394840 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠Singlet-triplet excitation energies (ES-T) calculated for phenyl, 1-naphthyl, and 2-naphthyl cations. ⺠Range of model chemistries and basis sets employed. ⺠Significant variability dependent on model chemistry. ⺠Composite methods indicate singlet ground state naphthyl cations. ⺠Magnitude of naphthyl cation ES-T sufficient that triplet state not appreciably populated.
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Authors
Sierra Rayne, Kaya Forest,