Theoretical study on the mechanism of re
✍
Lin-Sen Heng; Qi-Shan Hu; Lai-Cai Li; Xin Wang
📂
Article
📅
2009
🏛
John Wiley and Sons
🌐
English
⚖ 373 KB
## Abstract The mechanism of reaction between 3‐hydroxy‐3‐methyl‐2‐butanone and malononitrile for the synthesis of 2‐dicyanomethylene‐4,5,5‐trimethyl‐2,5‐dihydrofuran‐3‐carbonitrile catalyzed by magnesium ethoxide was investigated by density functional theory (DFT). The geometries and the frequenci