Issue 21, 2017

Computational exploration of ligand effects in copper-catalyzed boracarboxylation of styrene with CO2

Abstract

The critical ligand effects in copper-catalyzed boracarboxylation of styrene were investigated using density functional theory (DFT) calculations. Based on the rate-determining CO2 insertion step, the computations reveal that the reactivity of the catalysts ligated by monophosphine ligands is controlled by the ligand's electronic properties. This is consistent with the nature of nucleophilic attack on CO2 by the benzylcopper intermediate. In contrast, the NHC ligands exert significant steric effects on the reactivity. The ineffectiveness of bidentate phosphine ligands originated from the large distortion of the catalyst and CO2 that is caused by the sterically congested transition state of CO2 insertion.

Graphical abstract: Computational exploration of ligand effects in copper-catalyzed boracarboxylation of styrene with CO2

Supplementary files

Article information

Article type
Paper
Submitted
11 ส.ค. 2560
Accepted
28 ก.ย. 2560
First published
29 ก.ย. 2560

Catal. Sci. Technol., 2017,7, 5049-5054

Computational exploration of ligand effects in copper-catalyzed boracarboxylation of styrene with CO2

X. Lv, Y. Wu and G. Lu, Catal. Sci. Technol., 2017, 7, 5049 DOI: 10.1039/C7CY01637A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements