Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 1 vom: 05. Jan., Seite 119-126 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article CASPT2 calculations NIPES non-Kekulé quinone singlet triplet |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. (12/12)CASPT2, (16/14)CASPT2, B3LYP, and CCSD(T) calculations have been carried out on 1,8-Naphthoquinone (1,8-NQ), to predict the low-lying electronic states and their relative energies in this non-Kekulé quinone diradical. CASPT2 predicts a 1 A1 ground state, with three other electronic states-3 B2 , 3 B1 , and 1 B1 -within about 10 kcal/mol of the ground state in energy. On the basis of the results of these calculations, it is predicted that NIPES experiments on 1,8-NQ •- will find that 1,8-NQ is a diradical with a singlet ground state. © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 20.11.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25551 |