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.
关键词
木犀草素/密度泛函理论/反应机理/过渡态理论/速率常数
Key words
Luteolin/density functional theory/reaction mechanism/transition state theory/rate constant
维普
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