AI Article Synopsis
- The study utilizes isotope-labeled riboflavin in DMSO alongside advanced spectroscopic techniques and quantum chemical calculations to examine the vibrational modes of the isoalloxazine unit, which serves as a model for flavin-binding blue-light receptors.
- Focus is placed on carbonyl vibrations of specific riboflavin analogues (RF-2-(13)C and RF-4,10a-(13)C), employing various quantum chemical models to account for environmental effects and hydrogen bonding.
- Results demonstrate the successful application of the CIS quantum-chemistry method for describing the riboflavin's lowest singlet excited state, leading to a detailed assignment of ground and excited-state vibrations based on observed
Article Abstract
Isotope-labeled riboflavin in DMSO was employed in conjunction with femtosecond time-resolved infrared vibrational spectroscopy and quantum chemical calculations to analyze and assign the electronically excited state vibrational modes of the isoalloxazine unit as a prototype for the cofactors in flavin binding blue-light receptors. Using the riboflavin (13)C-analogues RF-2-(13)C and RF-4,10a-(13)C, the carbonyl vibrations, in particular, were studied. Various quantum chemical models were applied that take into account a polarizable environment or the impact of hydrogen bonds. The CIS quantum-chemistry method was successfully applied to describe the lowest singlet excited electronic state in riboflavin. The experimentally observed frequencies and isotope-shifts as well as their variability in the diverse model calculations are discussed. On these grounds, a consistent assignment of the electronic ground and excited state vibrations is presented.
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