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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

Article

Ferrante, Camilla, Kensy, Uwe and 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), pp. 13457-13463.

DOI to cite this document: 10.5283/epub.5543


Abstract

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

Item typeArticle
Journal or Publication TitleJournal of Physical Chemistry
PublisherElsevier
Volume97
Number of Issue or Book Chapter51
Page Rangepp. 13457-13463
Date1993
Date of publication05 Aug 2009 13:50
Additional Information (public)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)
InstitutionsChemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number
ValueType
1993:681300Other
UNSPECIFIEDDOI
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 Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-55439
Item ID5543

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