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• W2914000003 abstract "The mechanism of the DABCO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole and solvent effects on it have been investigated using density functional theory (DFT) methods and QM/MM Monte Carlo (MC) simulation under on-water conditions as well as in methanol and THF solutions. The DFT calculations concluded that Path A, in which DABCO directly catalyzes the reaction of isatin 1a with 3,5-dimethyl-4-nitroisoxazole 2 in water, is the most favorable and the first step, the proton transfer process, is the rate-determining step for the reaction. For the roles of solvents in the reaction, QM/MM MC simulations using free energy perturbation theory and PDDG/PM3 as the QM method have been utilized to predict the free energy profiles. The results indicated that the QM/MM method reproduced well the large rate increases on-water. Solute-solvent energy pair distribution and radial distribution functions were also analyzed and illustrated that hydrogen bonding plays a significant role in stabilizing the transition structures. This work reveals the feasible reaction mechanisms and provides new insight into solvent effects for the DACBO-catalyzed vinylogous Henry reaction." @default.
• W2914000003 created "2019-02-21" @default.
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• W2914000003 date "2019-01-01" @default.
• W2914000003 modified "2023-10-18" @default.
• W2914000003 title "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" @default.
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• W2914000003 doi "https://doi.org/10.1039/c9ra00082h" @default.
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• W2914000003 hasPublicationYear "2019" @default.
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