Issue 23, 2020

A computational study of the reactivity of rare-earth/phosphorus Lewis pairs toward polymerization of conjugated polar alkenes

Abstract

The polymerization mechanism of methyl methacrylate (MMA) catalyzed by rare-earth/phosphorus (RE/P) Lewis pairs has been systematically studied through density functional theory (DFT) calculations. Having achieved an agreement between theory and experiment, it is found that the polymerization of MMA mediated by intermolecular RE/P Lewis pairs mainly follows the bimetallic mechanism, while the monometallic pathway could not be excluded in the case of a La analogue. In comparison with phenyl phosphorus as a Lewis base, the higher activity of cyclohexyl phosphorus toward MMA polymerization could be ascribed to the electron-donation ability, rendering more electron flow in the addition reaction. Besides, a computational modelling of analogous intramolecular RE/P systems indicates that the size of the central metal and the length of the chain connecting Lewis pairs play an important role in the catalytic activity.

Graphical abstract: A computational study of the reactivity of rare-earth/phosphorus Lewis pairs toward polymerization of conjugated polar alkenes

Supplementary files

Article information

Article type
Research Article
Submitted
02 9 2020
Accepted
05 10 2020
First published
06 10 2020

Inorg. Chem. Front., 2020,7, 4600-4610

A computational study of the reactivity of rare-earth/phosphorus Lewis pairs toward polymerization of conjugated polar alkenes

Y. Zhao, G. Luo, X. Xu, Z. Hou and Y. Luo, Inorg. Chem. Front., 2020, 7, 4600 DOI: 10.1039/D0QI01067G

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