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-Reference-Cited by-同舟云学术

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

Published:2019 Issue:9 Volume:9 Page:4932-4941
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Yang Lian¹²³⁴⁵,Zhao Jianming¹²³⁴⁵,Yang Xin⁶⁷³⁸⁹,Chen Ming¹²³⁴⁵,Xue Ying¹²³⁴⁵^ORCID

Affiliation:

1. College of Chemistry

2. Key Lab of Green Chemistry and Technology in Ministry of Education

3. Sichuan University

4. Chengdu 610064

5. People's Republic of China

6. State Key Laboratory of Biotherapy and Cancer Center

7. West China Hospital

8. Collaborative Innovation Center of Biotherapy

9. Chengdu 610041

Abstract

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.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA00082H

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1. DFT Study of the Mechanisms of In Water Au(I)-Catalyzed Tandem [3,3]-Rearrangement/Nazarov Reaction/[1,2]-Hydrogen Shift of Enynyl Acetates: A Proton-Transport Catalysis Strategy in the Water-Catalyzed [1,2]-Hydrogen Shift

2. Organic Reactions on Silica in Water

3. Why Is Copper(I) Complex More Competent Than Dirhodium(II) Complex in Catalytic Asymmetric O−H Insertion Reactions? A Computational Study of the Metal Carbenoid O−H Insertion into Water

4. Water: Nature’s Reaction Enforcer—Comparative Effects for Organic Synthesis “In-Water” and “On-Water”

5. Catalysis in the Oil Droplet/Water Interface for Aromatic Claisen Rearrangement

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