摘要
首次采用量子化学的方法系统地研究了GeCl2OHCH2CH2COOH的一氯水解反应的机理。该反应有三个可能的水解反应途径，本文采用B3LYP／6—311G（d，p）理论水平，优化了每个反应途径中的反应物、产物及过渡态的构型参数。计算了反应物、产物及过渡态的振动频率，并对每一个过渡态都进行了内禀反应坐标IRC计算，以确认它连着特定的反应物和产物。在从头算给出的信息基础上，用传统过渡态理论系统地研究了三个反应通道在300—1000K温度范围内的热力学和动力学性质。
The mechanism and dynamical properties for the title reaction has been investigated theoretically. Three reaction channels are found. Geometries, vibrational frequencies, IR intensities and relative energies for various stationary points in the three reaction channels have been determined respectively at the B3LYP/6 - 311G （d, p） level. Every transition state was verified to connect the designated reactants and products by per- forming an intrinsic reaction coordinate （IRC） analysis. The corresponding thermodynamics and kinetics for the three reaction channels have been deduced over a wide temperature range of 300 ～ 1000 K by using transition -state theory （TST）.
基金
山东省自然科学基金资助项目(Y2003B03
Y2006B42)
关键词
有机锗
水解反应
密度泛函DFT
过渡态理论
反应机理
3-trichlorogermyl-propanoic acid
hydrolyzation reaction
DFT
transition-state theory
reactionmechanism
