摘要
采用从头计算和密度泛函方法研究了S-脯氨酸催化丙酮和2,2-二甲基丙醛的不对称Aldol 反应的立体控制步骤,同时考虑了DMSO 溶剂效应, 计算得到了四个立体异构过渡态的优化构型及其相对能量, 解释了该不对称反应的立体选择性.
HF and DFT calculations were employed to study the four stereoisomeric transition states in the stereo-controlling step of the direct aldol reaction between acetone and 2,2-dimethyl-propionaldehyde catalyzed by S-proline. The solvent effect of DMSO was involved. The calculation results revealed the enantio-selectivity of the reaction.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2005年第8期677-680,共4页
Acta Chimica Sinica
基金
江苏省有机合成重点实验室开放课题(No. JSK010).