DFT study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a six-membered hydroxychromone via C–H/C

DFT study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a six-membered hydroxychromone via C–H/C–C activation

Published:2022 Issue: Volume: Page:
ISSN:2052-4129
Container-title:Organic Chemistry Frontiers
language:en
Short-container-title:Org. Chem. Front.

Author:

Long Hong-Jing¹,Zhang Lei²^ORCID,Lian Bing¹,Fang De-Cai¹^ORCID

Affiliation:

1. College of Chemistry, Beijing Normal University, Beijing, 100875, P. R. China

2. Tianjin Engineering Technology Center of Chemical Wastewater Source Reduction and Recycling, School of Science, Tianjin Chengjian University, Tianjin, 300384, P. R. China

Abstract

Both steady-state approximation and the modified energy span model have been employed to determine the TOF-determining transition state and TOF-determining intermediate for the title catalytic reaction.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/QO/D1QO01786A

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1. On Inventing Reactions for Atom Economy

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