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  Vibrational mode analysis of isotope-labeled electronically excited riboflavin

Wolf, M. M. N., Zimmermann, H., Diller, R., & Domratcheva, T. (2011). Vibrational mode analysis of isotope-labeled electronically excited riboflavin. The Journal of Physical Chemistry B, 115(23), 7621-7628. doi:10.1021/jp110784t.

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Genre: Zeitschriftenartikel
Alternativer Titel : Vibrational mode analysis of isotope-labeled electronically excited riboflavin

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JPhysChemB_115_2011_7621.pdf (beliebiger Volltext), 919KB
 
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http://pubs.acs.org/doi/pdfplus/10.1021/jp110784t (beliebiger Volltext)
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 Urheber:
Wolf, Matthias M. N., Autor
Zimmermann, Herbert1, 2, Autor           
Diller, Rolf, Autor
Domratcheva, Tatiana2, Autor           
Affiliations:
1Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497705              
2Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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 Zusammenfassung: ABSTRACT: Isotope−labeled riboflavin in DMSO was employed in conjunction with femtosecond time−resolved infrared vibrational spectroscopy and quantum chemical calculations to analyze and assign the electronically excited state vibrational modes of the isoalloxazine unit as a prototype for the cofactors in flavin binding blue−light receptors. Using the riboflavin 13Canalogues RF−2−13C and RF−4,10a−13C, the carbonyl vibrations, in particular, were studied. Various quantum chemical models were applied that take into account a polarizable environment or the impact of hydrogen bonds. The CIS quantum−chemistry method was successfully applied to describe the lowest singlet excited electronic state in riboflavin. The experimentally observed frequencies and isotope−shifts as well as their variability in the diverse model calculations are discussed. On these grounds, a consistent assignment of the electronic ground and excited state vibrations is presented

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Sprache(n): eng - English
 Datum: 2010-11-112011-04-072011-05-202011-06-16
 Publikationsstatus: Erschienen
 Seiten: 8
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 Art der Begutachtung: Expertenbegutachtung
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Titel: The Journal of Physical Chemistry B
  Andere : J. Phys. Chem. B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Washington, D.C. : American Chemical Society
Seiten: - Band / Heft: 115 (23) Artikelnummer: - Start- / Endseite: 7621 - 7628 Identifikator: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370_1