On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds
Ortho-Nitrobenzylacetate (oNBA) is one of the smallest caged-compounds utilizing the famous ortho-nitrobenzyl caging group and thus serves here as a proto-typical example. Crucial for efficient uncaging of, here, acetate from oNBA is the formation of the aci-form of the nitro-group, which can be for...
Gespeichert in:
| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
01 Mar 2013
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| In: |
Physical chemistry, chemical physics
Year: 2013, Jahrgang: 15, Heft: 18, Pages: 6691-6698 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/C3CP44338H |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1039/C3CP44338H Verlag, Volltext: http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp44338h 
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| Verfasserangaben: | Jan-Michael Mewes and Andreas Dreuw |
MARC
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| 520 | |a Ortho-Nitrobenzylacetate (oNBA) is one of the smallest caged-compounds utilizing the famous ortho-nitrobenzyl caging group and thus serves here as a proto-typical example. Crucial for efficient uncaging of, here, acetate from oNBA is the formation of the aci-form of the nitro-group, which can be formed via excited-state intramolecular hydrogen transfer (ESIHT) in the lowest excited singlet S1 or the triplet T1 state. Using state-of-the-art quantum chemical methods, the efficiency of singlet and triplet ESIHT in aci-formation is investigated and the results are discussed in comparison to previous calculations on related caged-compounds as well as with respect to recent experimental findings. | ||
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