How does multi-reference computation change the catalysis chemistry? DFT and CASPT2 studies of the Cu-catalysed coupling reactions between aryl iodides and β-diketones-Reference-Cited by-同舟云学术

How does multi-reference computation change the catalysis chemistry? DFT and CASPT2 studies of the Cu-catalysed coupling reactions between aryl iodides and β-diketones

Published:2023 Issue:42 Volume:25 Page:28871-28884
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

He Nan¹,Nakatani Naoki¹^ORCID,Hada Masahiko¹^ORCID

Affiliation:

1. Department of Chemistry, Faculty of Science, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo, 192-0397, Japan

Abstract

The molecular mechanism of the Cu-catalysed coupling reaction was theoretically studied using density functional theory and multi-reference method to investigate the effects of strong electron correlation on the reaction profile.

Funder

Core Research for Evolutional Science and Technology

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP03418F

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