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  Ultrafast infrared spectroscopy of riboflavin: dynamics, electronic structure, and vibrational mode analysis

Wolf, M. M. N., Schumann, C., Gross, R., Domratcheva, T., & Diller, R. (2008). Ultrafast infrared spectroscopy of riboflavin: dynamics, electronic structure, and vibrational mode analysis. Journal of Physical Chemistry B, 112(42), 13424-13432. doi:10.1021/jp804231c.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-0B61-D Version Permalink: http://hdl.handle.net/21.11116/0000-0000-DE6B-F
Genre: Journal Article

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 Creators:
Wolf, Matthias M. N., Author
Schumann, Christian, Author
Gross, Ruth, Author
Domratcheva, Tatiana1, Author              
Diller, Rolf, Author
Affiliations:
1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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 Abstract: Femtosecond time-resolved infrared spectroscopy was used to study the vibrational response of riboflavin in DMSO to photoexcitation at 387 nm. Vibrational cooling in the excited electronic state is observed and characterized by a time constant of 4.0 +/- 0.1 ps. Its characteristic pattern of negative and positive IR difference signals allows the identification and determination of excited-state vibrational frequencies of riboflavin in the spectral region between 1100 and 1740 cm (-1). Density functional theory (B3LYP), Hartree-Fock (HF) and configuration interaction singles (CIS) methods were employed to calculate the vibrational spectra of the electronic ground state and the first singlet excited pipi* state as well as respective electronic energies, structural parameters, electronic dipole moments and intrinsic force constants. The harmonic frequencies of the S 1 excited state calculated by the CIS method are in satisfactory agreement with the observed band positions. There is a clear correspondence between computed ground- and excited-state vibrations. Major changes upon photoexcitation include the loss of the double bond between the C4a and N5 atoms, reflected in a downshift of related vibrations in the spectral region from 1450 to 1720 cm (-1). Furthermore, the vibrational analysis reveals intra- and intermolecular hydrogen bonding of the riboflavin chromophore.

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Language(s): eng - English
 Dates: 2008-08-082008-05-132008-09-272008-09-272008-10-23
 Publication Status: Published in print
 Pages: 9
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 Rev. Type: Peer
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Title: Journal of Physical Chemistry B
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 112 (42) Sequence Number: - Start / End Page: 13424 - 13432 Identifier: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370