Issue 42, 2019

Bonding rearrangements in organometallic reactions: from orbitals to curly arrows

Abstract

Reaction mechanisms include a description of both the nuclear and electronic rearrangements along the energetically most favourable pathway. Extracting the nuclear rearrangements from the outcome of quantum chemical calculations is straightforward, while it is more intricate for the electronic rearrangements. This is particularly true when changes in the bonding pattern are of interest, just as in the arrow-pushing formalism used in chemical schemes. Here, we report on our use of a simple and highly visual procedure to recover the bonding rearrangements along a reaction pathway from DFT calculations and to draw curly arrows. We show that the procedure allows us discern among mechanistic proposals in the context of organometallic reactions featuring the forming and breaking of bonds.

Graphical abstract: Bonding rearrangements in organometallic reactions: from orbitals to curly arrows

Article information

Article type
Perspective
Submitted
26 júl. 2019
Accepted
16 sep. 2019
First published
27 sep. 2019

Dalton Trans., 2019,48, 15740-15752

Bonding rearrangements in organometallic reactions: from orbitals to curly arrows

G. Sciortino, A. Lledós and P. Vidossich, Dalton Trans., 2019, 48, 15740 DOI: 10.1039/C9DT03063H

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