Issue 75, 2024

Unveiling the importance of catalyst framework and non covalent interactions in an asymmetric Fe-catalyzed O–H insertion: insights from computational tools

Abstract

Fe-based catalysts as well as enzymes typically yield low stereoselectivity for carbene insertion into X–H bonds. Here, we have utilized DFT methods to understand the mechanism and unusually high enantioselectivity in an Fe-spiroBox catalyzed carbene insertion reaction into the O–H bond of aliphatic alcohols. Our transition state model shows a unique binding of the reaction intermediates to the chiral catalyst enabled by weak non covalent interactions that is absent in other X–H insertion reactions.

Graphical abstract: Unveiling the importance of catalyst framework and non covalent interactions in an asymmetric Fe-catalyzed O–H insertion: insights from computational tools

Supplementary files

Article information

Article type
Communication
Submitted
15 jul 2024
Accepted
21 aug 2024
First published
22 aug 2024

Chem. Commun., 2024,60, 10322-10325

Unveiling the importance of catalyst framework and non covalent interactions in an asymmetric Fe-catalyzed O–H insertion: insights from computational tools

R. Balhara and G. Jindal, Chem. Commun., 2024, 60, 10322 DOI: 10.1039/D4CC03498H

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