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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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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-1FEE-4 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-1FEF-2
Genre: Journal Article
Alternative Title : Vibrational mode analysis of isotope-labeled electronically excited riboflavin

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JPhysChemB_115_2011_7621.pdf (Any fulltext), 919KB
 
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 Creators:
Wolf, Matthias M. N., Author
Zimmermann, Herbert1, 2, Author              
Diller, Rolf, Author
Domratcheva, Tatiana2, Author              
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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 Abstract: 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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Language(s): eng - English
 Dates: 2010-11-112011-04-072011-05-202011-06-16
 Publication Status: Published in print
 Pages: 8
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 Table of Contents: -
 Rev. Method: Peer
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Title: The Journal of Physical Chemistry B
  Other : J. Phys. Chem. B
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 115 (23) Sequence Number: - Start / End Page: 7621 - 7628 Identifier: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370_1