Effects of solvents on the DACBO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole "on-water" and in solution from QM/MM MC simulations

Lian Yang, Jianming Zhao, Xin Yang, Ming Chen, Ying Xue
2019 RSC Advances  
QM/MM MC simulations indicate that the special hydrogen bonding effects are the main source of the rate enhancement of the title reaction on water.
doi:10.1039/c9ra00082h fatcat:up5fxkagknd73j265qi5eko3ee