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Time-dependent density functional theory calculations on the chiroptical properties of rubroflavin: Determination of its absolute configuration by comparison of measured and calculated CD spectra by Yuekui Wang; Gerhard Raabe; Charlotte Repges; Jörg Fleischhauer is a Physics and Astronomy article available to read on EtoBox.

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## Abstract The absolute configuration of __rubroflavin__ has been determined by comparison of its measured and calculated CD spectra. For this purpose the structures of 30 plausible isomers of the title compound have been optimized with density functional theory (DFT/BP86) using a triple‐zeta valence basis set. The absolute (__S__) configuration at the S(O)CH~3~ group has been assumed in these calculations. One quinoid isomer, which is separated from __all__ other structures by an energy gap of about 4 kcal/mol, was found to be the most stable species and to dominate the CD spectrum. The structure of this isomer has been reoptimized under the influence of a solvent using an electrostatic model (COSMO). Based on the geometries of the most stable isomer obtained in the presence and absence of the solvent the excitation energies and oscillator as well as rotational strengths have then been calculated using time‐dependent DFT (TDDFT/TZVP/BP86). Comparison of the measured CD spectrum with that calculated for the energetically lowest isomer shows that especially the long wavelength parts of the spectra agree fairly well as far as the wavelengths and the signs of the __Cotton__ effects

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Author

Yuekui Wang; Gerhard Raabe; Charlotte Repges; Jörg Fleischhauer

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2003

Language

EN

Field

Physics and Astronomy (Physical Sciences)