The redox potential of flavin derivatives as a mediator in biosensors
作者： A. H. Pakiari , T. Abdollahi , M. Salarhaji , M. Safapour
DOI: 10.1007/S00894-020-04650-8
关键词:
摘要: The two-electron reduction potential for a set of 393 flavin derivatives is presented in this article. These are substituted on carbon 6, 7, 8, and 9 by coinage transition metals (Cu, Ag, Au) conjugated double bond hydrocarbons; both groups examined with without functional such as OH, Cl, CH3, COOH, NO2. In order to show the validity results, human life molecules, which have experimental values, adenine dinucleotide (FAD) riboflavin (vitamin B2) calculated. value FAD − 0.22 V, while obtained theoretical − 0.21 V, corresponding values − 0.18 − 0.19 V, respectively. Theoretical calculations been carried out DFT procedure 6-31+G** basis BLYP xc-functional substitution, MPW1PW9 xc-functionals hydrocarbon substitution. Both chosen calibration procedure.
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