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@ARTICLE{Schreier:20195,
      author       = {Schreier, W.J. and Pugliesi, I. and Koller, F.O. and
                      Schrader, T.E. and Zinth, W. and Brauun, M. and Kacprzak, S.
                      and Weber, S. and Roemisch-Margl, W. and Bacher, A. and
                      Illarionov, B. and Fischer, M.},
      title        = {{V}ibrational {S}pectra of the {G}round and the {S}inglet
                      {E}xcited pi pi* {S}tate of
                      6,7-{D}imethyl-8-ribityllamazine},
      journal      = {The journal of physical chemistry / B},
      volume       = {115},
      issn         = {1520-6106},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-20195},
      pages        = {3689-3697},
      year         = {2011},
      note         = {The work was supported by the DFG-Cluster of Excellence:
                      Munich-Centre for Advanced Photonics, by the Austrian
                      Science Fund within the Special Research Program F16
                      (Advanced Light Sources), and by the SFB 749 (Dynamics and
                      Intermediates of Molecular Transformations). A.B. gratefully
                      acknowledges the Hans-Fischer-Gesellschaft. I.P. gratefully
                      acknowledges Eberhard Riedle for continuous support, the
                      Alexander von Humboldt Stiftung for funding, and the
                      Leibniz-Rechenzentrum LRZ Munich for computing time and
                      access to TURBOMOLE and Gaussian.},
      abstract     = {6,7-Dimethyl-8-ribityllumazine serves as fluorophore in
                      lumazine proteins (LumP) of luminescent bacteria. The
                      molecule exhibits several characteristic vibrational
                      absorption bands between 1300 and 1750 cm(-1) in its
                      electronic ground state. The IR-absorption pattern of the
                      singlet excited ππ* state was monitored via ultrafast
                      infrared spectroscopy after photoexcitation at 404 nm. The
                      comparison of experimentally observed band shifts for a
                      number of isotopologues allows for a clear assignment of
                      several absorption bands--most importantly the two carbonyl
                      bands. This assignment is confirmed by normal-mode
                      calculations by means of either density functional theory
                      (DFT) calculations for the ground state or the configuration
                      interaction singles (CIS) method for the excited singlet
                      state. A good agreement between experiment and calculation
                      is obtained for models including explicitly a first
                      solvation shell. The results provide a basis for further
                      investigations of lumazine protein and demonstrate the
                      necessity of proper accounting for explicit hydrogen bonding
                      in case of strongly polar molecular systems.},
      keywords     = {Hydrogen Bonding / Pteridines: chemistry / Quantum Theory /
                      Solvents: chemistry / Spectrophotometry, Infrared /
                      Vibration / Pteridines (NLM Chemicals) / Solvents (NLM
                      Chemicals) / lumazine (NLM Chemicals) /
                      6,7-dimethyl-8-ribityllumazine (NLM Chemicals) / J
                      (WoSType)},
      cin          = {ICS-1 / JCNS (München) ; Jülich Centre for Neutron
                      Science JCNS (München) ; JCNS-FRM-II / JCNS-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ICS-1-20110106 /
                      I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {BioSoft: Makromolekulare Systeme und biologische
                      Informationsverarbeitung / Großgeräte für die Forschung
                      mit Photonen, Neutronen und Ionen (PNI)},
      pid          = {G:(DE-Juel1)FUEK505 / G:(DE-Juel1)FUEK415},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      shelfmark    = {Chemistry, Physical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:21410182},
      UT           = {WOS:000288885700045},
      doi          = {10.1021/jp112126a},
      url          = {https://juser.fz-juelich.de/record/20195},
}