Vibrational spectra of the ground and the singlet excited ??* state of 6,7-dimethyl-8-ribityllumazine

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Erscheinungsjahr:
2011
Medientyp:
Text
Schlagworte:
  • Riboflavin
  • Flavin Mononucleotide
  • Riboflavin production
  • Light
  • Optogenetics
  • Riboflavin
  • Flavin Mononucleotide
  • Riboflavin production
  • Light
  • Optogenetics
Beschreibung:
  • 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 pi pi{*} 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.
Lizenz:
  • info:eu-repo/semantics/restrictedAccess
Quellsystem:
Forschungsinformationssystem der UHH

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oai:www.edit.fis.uni-hamburg.de:publications/e8bf62dd-2c0a-4fea-9581-eb2e466734c2