Academic Journal
Quantum chemical study of the pressure-dependent phosphorescence of [Cr(ddpd)(2)](3+) in the solid state
| العنوان: | Quantum chemical study of the pressure-dependent phosphorescence of [Cr(ddpd)(2)](3+) in the solid state |
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| المؤلفون: | Förster, Christoph, Osthues, Helena, Schwab, Dominik, Doltsinis, Nikos L., Heinze, Katja |
| المصدر: | ChemPhysChem. 24. 12. 2023. -. -. e202300165 |
| بيانات النشر: | Johannes Gutenberg-Universität Mainz |
| سنة النشر: | 2023 |
| المجموعة: | Gutenberg Open (Johannes Gutenberg Universität Mainz - JGU) |
| مصطلحات موضوعية: | ddc:540 |
| الوصف: | The chromium(III) complex [Cr(ddpd)2][BF4]3 shows two spin-flip emission bands in the near-infrared spectral region. These bands shift bathochromically by −14.1 and −7.7 cm−1 kbar−1 under hydrostatic pressure (Angew. Chem. Int. Ed. 2018, 57, 11069). The present study elucidates the structural changes of the chromium(III) cations under pressure using density functional theory with periodic boundary conditions and the resulting effects on the excited state energies using high-level CASSCF-NEVPT2 calculations. The differences of the bands in pressure sensitivity are traced back to a different orbital occupation of the intraconfigurational excited states. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 1439-4235 |
| Relation: | http://doi.org/10.25358/openscience-9188; https://openscience.ub.uni-mainz.de/handle/20.500.12030/9205 |
| DOI: | 10.25358/openscience-9188 |
| الاتاحة: | https://openscience.ub.uni-mainz.de/handle/20.500.12030/9205 https://hdl.handle.net/20.500.12030/9205 https://doi.org/10.25358/openscience-9188 |
| Rights: | CC BY ; https://creativecommons.org/licenses/by/4.0/ ; openAccess |
| رقم الانضمام: | edsbas.7B54523B |
| قاعدة البيانات: | BASE |
| تدمد: | 14394235 |
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| DOI: | 10.25358/openscience-9188 |