Issue 3, 2020

Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations

Abstract

Tunnelling controlled chemical reactions are those which preferably proceed through pathways with high but narrow potential energy barriers, via quantum tunnelling, resulting in a product that would be disfavoured classically. These reactions are very sensitive to barrier width, height and temperature and so dynamical theoretical methods are required to describe these processes. Recent experimental work on charge-tagged phenyl pyruvic acid derivatives has found, in contrast to similar systems, no evidence of tunnelling control. Using semiclassical transition state theory, we rationalise these results and find tunnelling is significant in this system.

Graphical abstract: Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations

Supplementary files

Article information

Article type
Communication
Submitted
22 nov. 2019
Accepted
17 dic. 2019
First published
17 dic. 2019

Phys. Chem. Chem. Phys., 2020,22, 962-965

Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations

T. A. H. Burd, X. Shan and D. C. Clary, Phys. Chem. Chem. Phys., 2020, 22, 962 DOI: 10.1039/C9CP06300E

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