木犀草素与二氧化硒反应机理及其速率常数的理论研究  

ATheoretical Study on the Mechanism and Rate Constants of Luteolin and Selenium Dioxide

作　　者：周彩华[1] 陈帜 委亚荣 ZHOU Caihua;CHEN Zhi;WEI Yarong(School of Chemistry and Chemical Engineering,Xianyang Normal University,Xianyang 712000,Shaanxi,China)

机构地区：[1]咸阳师范学院化学与化工学院,陕西咸阳712000

出　　处：《咸阳师范学院学报》2024年第6期30-35,共6页Journal of Xianyang Normal University

基　　金：咸阳市科技局项目(2022KJJ03);咸阳师范学院教改项目(2023C90)。

摘　　要：利用密度泛函理论(DFT)研究了木犀草素的硒化机制。通过计算涉及搜索过渡态,验证内禀反应坐标,计算热力学参数,结果表明该反应有两个途径。在反应物的分子比为2∶1和1∶1时,分别生成产物P1和P2。利用过渡态理论计算了每个步骤在273.15~373.15 K间不同温度下的表观速率常数。从生成INT1的步骤中得到的最小k2在温度升高时显著变化,这表明它是决速步骤,与热力学机制一致。The selenylation mechanism of luteolin was investigated using DFT.The calculation involved searching for transition states,validating the intrinsic reaction coordinates,computing the thermodynamic 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 constants 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 temperature,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 

分 类 号：O625.6[理学—有机化学]