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AM1 and INDO/S calculations on electronic singlet and triplet states involved in excited-state intramolecular proton transfer of 3-hydroxyflavone
Dick, Bernhard (1990) AM1 and INDO/S calculations on electronic singlet and triplet states involved in excited-state intramolecular proton transfer of 3-hydroxyflavone. Journal of Physical Chemistry 94 (15), S. 5752-5756.Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:50
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.5502
Zusammenfassung
Energies and geometries of the electronic ground states and vertical transition energies and oscillator strengths of singlet-singlet and triplet-triplet transitions have been calcd for both tautomer forms of 3-hydroxyflavone. The resulting energy level diagram and calcd. excited-state spectra yield a consistent interpretation of the data from transient absorption measurements. It is concluded ...
Energies and geometries of the electronic ground states and vertical transition energies and oscillator strengths of singlet-singlet and triplet-triplet transitions have been calcd for both tautomer forms of 3-hydroxyflavone. The resulting energy level diagram and calcd. excited-state spectra yield a consistent interpretation of the data from transient absorption measurements. It is concluded that all long-lived transient absorptions are due to triplet species and that an intrinsic barrier to proton transfer exists in the lowest triplet state.
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| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | Journal of Physical Chemistry | ||||||
| Verlag: | American Chemical Society | ||||||
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| Band: | 94 | ||||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 15 | ||||||
| Seitenbereich: | S. 5752-5756 | ||||||
| Datum | 1990 | ||||||
| Zusätzliche Informationen (Öffentlich) | CAN 113:85170 65-5 General Physical Chemistry 577-85-5 (3-Hydroxyflavone) Role: PRP (Properties) (intramol. proton transfer in, electronic singlet and triplet states involved in excited-state, AM1 and INDO calcns. of); 12408-02-5 Role: PRP (Properties) (protonation and Proton transfer reaction, excited-state, in hydroxyflavone, calcn. of single and triplet states involved in) | ||||||
| Institutionen | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||||
| Identifikationsnummer |
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| Stichwörter / Keywords | Potential barrier (for interamol. proton transfer in hydroxyflavone, AM1 and INDO calcns. of); Energy level; Oscillator strength (of hydroxyflavone, intramol. excited-state proton transfer in relation to); Molecular orbital (Austin model 1, singlet and triplet states involved in intramol. proton transfer in hydroxyflavone calcd. using); Molecular orbital (INDO/S, singlet and triplet states involved in intramol. proton transfer in hydroxyflavone calcd. using); Energy level (excited, of hydroxyflavone, intramol. excited-state proton transfer in relation to); Protonation and Proton transfer reaction (excited-state, in hydroxyflavone, calcn. of single and triplet states involved in); intramol proton transfer hydroxyflavone INDO; electronic structure geometry hydroxyflavone INDO | ||||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||||
| Status | Veröffentlicht | ||||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||||
| An der Universität Regensburg entstanden | Nein | ||||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-55029 | ||||||
| Dokumenten-ID | 5502 |
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