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URN: urn:nbn:de:kobv:517-opus-11881
URL: http://opus.kobv.de/ubp/volltexte/2007/1188/


Dosche, Carsten ; Kumke, Michael U. ; Löhmannsröben, Hans-Gerd ; Ariese, F. ; Bader, A. N. ; Gooijer, C. ; Miljanic, O. S. ; Iwamoto, M. ; Vollhardt, K. Peter C. ; Puchta, R. ; van Eikema Hommes, N. J. R.

Deuteration effects on the vibronic structure of the fluorescence spectra and the internal conversion rates of triangular [4]Phenylene

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Kurzfassung auf Englisch

Deuteration effects on the vibronic structure of the emission and excitation spectra of triangular [4]phenylene (D3h[4]phenylene) were studied using laser-excited Shpolskii spectroscopy (LESS) in an octane matrix at 4.2 K. For correct assignment of the vibrational modes, the experimental results were compared with calculated frequencies (B3LYP/6-31G*). CH vibrations were identified by their characteristic isotopic shifts in the spectra of deuterated triangular [4]phenylenes. Two CC stretching modes, at 100 cm–1 and 1176 cm–1, suitable as probes for bond strength changes in the excited state, were identified. The isotope effect on the internal conversion rates of triangular [4]phenylene was evaluated from measurements of temperature dependent lifetime. Isotope dependency and the magnitude of the internal conversion rates indicate that internal conversion in triangular [4]phenylene is most likely induced by CH vibrations. The results obtained by LESS and lifetime measurements were compared with PM3 PECI calculations of the excited state structure. The theoretical results and the relation between ground and excited state vibration energies of the 1176 cm–1 probe vibration indicate a reduction of bond alternation of the central cyclohexatriene ring in the excited state.

Collection Universität Potsdam / Aufsätze (Pre- und Postprints) / Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie / Physikalische Chemie
Institut: Institut für Chemie
DDC-Sachgruppe: Chemie
Dokumentart: c Postprint
Schriftenreihe: Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe, ISSN 1866-8372
Band Nummer: paper 002
Quelle: Physical chemistry, chemical physics : PCCP ; a journal of European chemical societies. - ISSN 1463-9076. - 6 (2004), S. 5476 - 5483
Sprache: Deutsch
Erstellungsjahr: 2004
Publikationsdatum: 17.01.2007
Bemerkung:
first published in:
Physical chemistry, chemical physics : PCCP ; a journal of European chemical societies. - ISSN 1463-9076. - 6 (2004), S. 5476 - 5483
doi: 10.1039/b414545c
Reproduced by permission of the PCCP Owner Societies


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