On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds

• Verfasst von: Mewes, Jan-Michael [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds
• Verf.angabe: Jan-Michael Mewes and Andreas Dreuw
• Umfang: 8 S.
• Fussnoten: Gesehen am 14.12.2017
• Titel Quelle: Enthalten in: Physical chemistry, chemical physics
• Jahr Quelle: 2013
• Band/Heft Quelle: 15(2013), 18, S. 6691-6698
• ISSN Quelle: 1463-9084
• DOI: doi:10.1039/C3CP44338H
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566400406

Abstract

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.