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 11月 2019
Accepted
17 12月 2019
First published
17 12月 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

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