摘要
采用量子化学B3LYP方法在6-311g*基组水平上对间苯二酚与甲氧基苯乙酸合成反应机理进行了研究.用选定方法对反应物、复合物、过渡态和产物进行优化计算,并在优化后的几何构型基础上进行振动频率分析,通过内禀反应坐标IRC证实了过渡态的真实性.同时进行了取代基效应计算,不同取代基有相同的反应机理,取代基的空间位阻较大的吸电子基团不利于该反应的进行.
The reaction mechanism of Resurcionsl with Methoxy—phenylatetic Acid has been studied.Resurcionsl and Methoxy—phenylatetic are the important raw materials of flavones.The reaction of Resurcionsl with Methoxy has been studied through density functional B3LYP method.The stationary points were located by using the B3LYP method of density functional theory（DFT） with the 6-311＋G^＊ basis set for all atoms.Harmonic vibration frequencies were computed at the same level to characterize the transition states.The pathways between transition structures and their corresponding intermediates have been identified by intrinsic reaction coordinate（IRC） calculations.In the process of reaction-H as substituent of R in the r2 was replaced by-Me（r3） and-i-Pr（r4） substituent,and the substituent effect calculations have been calculated.The energy of isomer with branched chain substituting group decrease with electronic-afford group increase.
出处
《曲靖师范学院学报》
2010年第3期15-20,共6页
Journal of Qujing Normal University
基金
云南省教育厅科学研究基金项目(06Y064A)和云南省教育厅教学科研带头人项目(200401)阶段性研究成果
