【摘要】 运用密度泛函理论方法DFT-B3LYP,在6-311G*基组上全优化计算了甲基丙烯酸乙酯(EMA)及过渡态的几何构型、偶极矩、电荷和能量;通过自洽反应场(SCRF)B3LYP/6-311G*计算、振动分析和绝对速率常数理论,计算了正丁基锂作为引发剂引发甲基丙烯酸乙酯的引发速率常数;理论计算数据与实验结果基本吻合。通过理论计算可以对类似的阴离子聚合反应作出合理的预计。更多还原

【Abstract】 The geometrical forms,dipole moments,atomic charges,IR spectra and energy of reactant and transition state of ethyl methacrylate(EMA) are calculated with the density functional B3LYP method at the 6311G* level.The initiation rate constant of ethyl methacrylate initiated by n-butyl lithium as initiator is obtained by means of the self-consistent reaction field(SCRF) B3LYP/6-311G* and vibrational analysis,as well as the absolute rate constant theory.The theoretically calculated data accord basically with the experimental results.The analogous anionic polymerization can be expected by theoretical calculation.更多还原