Transition Metal Photocatalysts and Catalytic Reaction Mechanistic Studies

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Organometallic Chemistry".

Deadline for manuscript submissions: closed (31 March 2024) | Viewed by 1669

Special Issue Editor


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Guest Editor
Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China
Interests: transition metal catalysis; photocatalysis; asymmetric catalysis; DFT calculation; mechanistic study

Special Issue Information

Dear Colleagues,

The discovery of new catalysts and catalytic reactions has provided many new ways to synthesize various functional molecules covering different areas, including life sciences and material sciences. The use of transition metal photocatalysts has allowed the performance of diverse organic transformations in an outstanding manner, characterized by high yields, turnover frequency, selectivity values, and access to novel molecular structures. These photocatalysts engage in single-electron transfer (SET) or energy transfer (EnT) processes with substrates, generating organic radicals which play a major role in organic synthesis. Notably, visible-light photocatalysis is a rapidly developing and powerful strategy to expand the applications of photochemistry in organic synthesis, as it closely adheres to the tenets of green and sustainable chemistry. This new kind of catalysis has opened the door to a variety of synthetically useful organic reactions.

Mechanistic studies of catalytic reactions are of great importance for the origins of various selectivities (such as chemo-, regio-, and stereoselectivities), and the understanding, optimization, and design of chemical reactions, especially transition metal catalysis. Once critical factors of a reaction mechanism are determined, ligands may be optimized, and new catalysts can be designed to improve yields and selectivity. Over the past few decades, fruitful collaborations between computational and experimental chemists have provided new and comprehensive mechanistic understanding and insights into these robust transition metal catalyzed reactions.

In this Special Issue, we wish to cover the most recent advances in all these aspects of transition metal photocatalysts and mechanistic studies on transition metal catalyzed reactions by hosting a mix of original research articles and critical reviews.

Prof. Dr. Xinyao Li
Guest Editor

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Keywords

  • transition metal catalysis
  • transition metal photocatalyst
  • mechanistic study
  • DFT calculation

Published Papers (1 paper)

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Research

13 pages, 2284 KiB  
Article
Theoretical Insights into the Regiodivergence in Ni-Catalyzed [2+2+2] Cycloaddition of Unsymmetric Diynes and CO2
by Kun Zhang, Qiwen Huang, Cun Yang and Xinyao Li
Inorganics 2024, 12(2), 39; https://doi.org/10.3390/inorganics12020039 - 25 Jan 2024
Viewed by 1197
Abstract
To achieve the peak of carbon dioxide emission and carbon neutrality, utilizing it as a renewable carbon unit in organic synthesis presents an effective chemical solution for sustainable development. In this study, we report a theoretical investigation into the reaction mechanism and the [...] Read more.
To achieve the peak of carbon dioxide emission and carbon neutrality, utilizing it as a renewable carbon unit in organic synthesis presents an effective chemical solution for sustainable development. In this study, we report a theoretical investigation into the reaction mechanism and the regiodivergence of the Ni-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2 by using DFT calculations. The reaction mechanisms can be classified into two types: one is related to the oxidative coupling of the C≡C moiety with CO2, and the other is related to the oxidative coupling of the two C≡C moieties of diyne. In each type, two possible paths were proposed depending upon the positions of the substituents (H and silyl). Our calculation results indicate that the oxidative coupling of the C≡C moiety and CO2 favors the positions of H-substituent, while the oxidative coupling of the two C≡C moieties is beneficial for inserting CO2 at the positions of silyl-substituent. The regiodivergence is controlled by substrate chain-length and ligand in the different reaction mechanisms. Full article
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