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Ferrante, Camilla ; Kensy, Uwe ; Dick, Bernhard

Does diphenylacetylene (tolan) fluoresce from its second excited singlet state? Semiempirical MO calculations and fluorescence quantum yield measurements

Ferrante, Camilla, Kensy, Uwe und Dick, Bernhard (1993) Does diphenylacetylene (tolan) fluoresce from its second excited singlet state? Semiempirical MO calculations and fluorescence quantum yield measurements. Journal of Physical Chemistry 97 (51), S. 13457-13463.

Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:50
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.5543


Zusammenfassung

It is confirmed by measurements of fluorescence spectra and quantum yields that the fluorescence in tolan originates from the same state that causes the absorption band at lowest energy. The temp. dependence of the fluorescence quantum yield shows that this state is thermally deactivated with an activation energy of EA = 14.0 kJ/mol. Geometry optimizations of the states S0, S1, and T1 of tolane ...

It is confirmed by measurements of fluorescence spectra and quantum yields that the fluorescence in tolan originates from the same state that causes the absorption band at lowest energy. The temp. dependence of the fluorescence quantum yield shows that this state is thermally deactivated with an activation energy of EA = 14.0 kJ/mol. Geometry optimizations of the states S0, S1, and T1 of tolane with the semiempirical AM1 method lead to planar structures with D2h symmetry. Potential energy curves along the triple-bond stretching coordinates have been calcd. for several low-lying excited states with a combination of the AM1 and the INDO/S methods. It is found that for large triple-bond lengths, the 1Au-state with sp* character becomes the lowest excited singlet state. It is proposed that thermal deactivation of S1(11Blu) leads to this state. Nonvertical excitation of 11Au could explain the weak lines found in supersonic jet expts. below the onset of the 11Ag -> 11Blu transition.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Physical Chemistry
Verlag:Elsevier
Band:97
Nummer des Zeitschriftenheftes oder des Kapitels:51
Seitenbereich:S. 13457-13463
Datum1993
Zusätzliche Informationen (Öffentlich)CAN 119:281300 73-5 Optical, Electron, and Mass Spectroscopy and Other Related Properties 501-65-5 (Diphenylacetylene) Role: PRP (Properties) (fluorescence of, MO calcns. and fluorescence quantum yield measurements of)
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identifikationsnummer
WertTyp
1993:681300Andere
Nicht ausgewähltDOI
Stichwörter / KeywordsFluorescence (of diphenylacetylene, MO calcns. and fluorescence quantum yield measurements of); Molecular orbital; Potential energy and function (of diphenylacetylene, fluorescence in relation to); fluorescence diphenylacetylene MO quantum yield
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-55439
Dokumenten-ID5543

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