A thermally populated, perpendicularly twisted alkene triplet diradical
Variable-temperature NMR and ESR spectroscopic studies reveal that bis(dibenzo[a,i]fluorenylidene) possesses a singlet ground state, 1(S0), while the 90° twisted triplet(T1) is populated to a small extent already at room temperature. Analysis of the increasing amount of paramagnetic(T1) at temperatu...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
20 October 2016
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| In: |
Angewandte Chemie. International edition
Year: 2016, Jahrgang: 55, Heft: 47, Pages: 14600-14605 |
| ISSN: | 1521-3773 |
| DOI: | 10.1002/anie.201607415 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1002/anie.201607415 Verlag, lizenzpflichtig, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201607415 
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| Verfasserangaben: | Curt Wentrup, Michèle J. Regimbald‐Krnel, Dennis Müller, and Peter Comba |
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| 520 | |a Variable-temperature NMR and ESR spectroscopic studies reveal that bis(dibenzo[a,i]fluorenylidene) possesses a singlet ground state, 1(S0), while the 90° twisted triplet(T1) is populated to a small extent already at room temperature. Analysis of the increasing amount of paramagnetic(T1) at temperatures between 300 and 500 K yields the exchange interaction Jex/h c=3351 cm−1 and a singlet-triplet energy splitting of 9.6 kcal mol−1, which is in excellent agreement with calculations (9.3 kcal mol−1 at the UKS BP86/B3LYP/revPBE level of theory). In contrast, the zero-field splitting parameter D is very small (calculated value −0.018 cm−1) and unmeasurable. | ||
| 650 | 4 | |a diradicals | |
| 650 | 4 | |a exchange coupling | |
| 650 | 4 | |a singlet-triplet splitting | |
| 650 | 4 | |a strained molecules | |
| 650 | 4 | |a twisting | |
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