A Theoretical Study on the Mechanism and Rate Constants of Luteolin and Selenium Dioxide
The selenylation mechanism of luteolin was investigated using DFT.The calculation in-volved searching for transition states,validating the intrinsic reaction coordinates,computing the ther-modynamic parameters.The results show there are two pathways for the reaction.At molecular ratios of 2∶1 and 1∶1 for the reactants,the reaction yields P1 and P2,respectively.The apparent rate con-stants for each step were calculated at temperatures ranging from 273.15 K to 373.15 K using transition state theory.The minimum k2 from the step producing INT1 changes significantly with increasing tem-perature,which demonstrates that it is the rate-determining step,consistent with the thermodynamic mechanism.
Luteolindensity functional theoryreaction mechanismtransition state theoryrate constant
万方数据
维普
