Issue 10, 2024

Cooperative small molecule activation by apolar and weakly polar bonds through the lens of a suitable computational protocol

Abstract

Small molecule activation processes are central in chemical research and cooperativity is a valuable tool for the fine-tuning of the efficiency of these reactions. In this contribution, we discuss recent and remarkable examples in which activation processes are mediated by bimetallic compounds featuring apolar or weakly polar metal–metal bonds. Relevant experimental breakthroughs are thoroughly analyzed from a computational perspective. We highlight how the rational and non-trivial application of selected computational approaches not only allows rationalization of the observed reactivities but also inferring of general principles applicable to activation processes, such as the breakdown of the structure–reactivity relationship in carbon dioxide activation in a cooperative framework. We finally provide a simple yet unbiased computational protocol to study these reactions, which can support experimental advances aimed at expanding the range of applications of apolar and weakly polar bonds as catalysts for small molecule activation.

Graphical abstract: Cooperative small molecule activation by apolar and weakly polar bonds through the lens of a suitable computational protocol

Article information

Article type
Feature Article
Submitted
15 Nov. 2023
Accepted
14 Dec. 2023
First published
15 Dec. 2023
This article is Open Access
Creative Commons BY license

Chem. Commun., 2024,60, 1222-1238

Cooperative small molecule activation by apolar and weakly polar bonds through the lens of a suitable computational protocol

D. Sorbelli, L. Belpassi and P. Belanzoni, Chem. Commun., 2024, 60, 1222 DOI: 10.1039/D3CC05614G

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