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  • Title: Vibrational spectra of the ground and the singlet excited ππ* state of 6,7-dimethyl-8-ribityllumazine.
    Author: Schreier WJ, Pugliesi I, Koller FO, Schrader TE, Zinth W, Braun M, Kacprzak S, Weber S, Römisch-Margl W, Bacher A, Illarionov B, Fischer M.
    Journal: J Phys Chem B; 2011 Apr 07; 115(13):3689-97. PubMed ID: 21410182.
    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.
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