TY  - JOUR
AU  - Schreier, W.J.
AU  - Pugliesi, I.
AU  - Koller, F.O.
AU  - Schrader, T.E.
AU  - Zinth, W.
AU  - Brauun, M.
AU  - Kacprzak, S.
AU  - Weber, S.
AU  - Roemisch-Margl, W.
AU  - Bacher, A.
AU  - Illarionov, B.
AU  - Fischer, M.
TI  - Vibrational Spectra of the Ground and the Singlet Excited pi pi* State of 6,7-Dimethyl-8-ribityllamazine
JO  - The journal of physical chemistry  / B
VL  - 115
SN  - 1520-6106
CY  - Washington, DC
PB  - Soc.
M1  - PreJuSER-20195
SP  - 3689-3697
PY  - 2011
N1  - 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.
AB  - 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.
KW  - Hydrogen Bonding
KW  - Pteridines: chemistry
KW  - Quantum Theory
KW  - Solvents: chemistry
KW  - Spectrophotometry, Infrared
KW  - Vibration
KW  - Pteridines (NLM Chemicals)
KW  - Solvents (NLM Chemicals)
KW  - lumazine (NLM Chemicals)
KW  - 6,7-dimethyl-8-ribityllumazine (NLM Chemicals)
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:21410182
UR  - <Go to ISI:>//WOS:000288885700045
DO  - DOI:10.1021/jp112126a
UR  - https://juser.fz-juelich.de/record/20195
ER  -