Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative
| Autor: | Yoong-Kee Choe, Kichisuke Nishimoto, Shigeru Nagase |
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| Rok vydání: | 2007 |
| Předmět: |
Models
Molecular Molecular Structure Absorption spectroscopy Roseoflavin Computational Biology Electrons General Chemistry Flavin group Time-dependent density functional theory Spectral line Computational Mathematics chemistry.chemical_compound Models Chemical chemistry Spectrophotometry Computational chemistry Flavins Image Processing Computer-Assisted Density functional theory Lumiflavin Oxidation-Reduction Derivative (chemistry) |
| Zdroj: | Journal of Computational Chemistry. 28:727-739 |
| ISSN: | 1096-987X 0192-8651 |
| Popis: | Time-dependent density functional theory has been applied to investigate the electronic absorption spectrum of oxidized and reduced lumiflavin and its derivative, 8-NH(2)-lumiflavin. The calculations allow the authors to explain the origin of the difference in spectral features between oxidized and reduced states of lumiflavin. For the reduced lumiflavin, a reasonable assignment of the experimental spectrum has been made for the first time. Furthermore, the results obtained reveal that the NH(2) group plays a critical role in shaping the spectral features of 8-NH(2)-lumiflavin, and offer a reasonable explanation for the spectral changes upon substituting the NH(2) group for the CH(3) group of lumiflavin. |
| Databáze: | OpenAIRE |
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