Influence of water content on the [2σ+2σ+2π] cycloaddition of dimethyl azodicarboxylate with quadricyclane in mixed methanol–water solvents from QM/MM Monte Carlo simulations-Reference-Cited by-同舟云学术

Influence of water content on the [2σ+2σ+2π] cycloaddition of dimethyl azodicarboxylate with quadricyclane in mixed methanol–water solvents from QM/MM Monte Carlo simulations

Published:2021 Issue:36 Volume:23 Page:20524-20532
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yang Lian¹,Liu Xudong¹,Zhang Yan¹,Yang Yongsheng¹,Xue Ying¹^ORCID

Affiliation:

1. College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University, Chengdu 610064, People's Republic of China

Abstract

QM/MM MC simulations indicate that special hydrogen bonding effects are the main origin for the rate enhancement of the title reaction in mixed CH3OH–H2O solvents.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01973B

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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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