Journal article
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.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
Actions
Access Document
- Files:
-
-
(Preview, Accepted manuscript, pdf, 354.0KB, Terms of use)
-
- Publisher copy:
- 10.1039/c9cp06300e
Authors
- Publisher:
- Royal Society of Chemistry
- Journal:
- Physical Chemistry Chemical Physics More from this journal
- Volume:
- 22
- Issue:
- 3
- Pages:
- 962-965
- Publication date:
- 2019-12-17
- Acceptance date:
- 2019-12-17
- DOI:
- EISSN:
-
1463-9084
- ISSN:
-
1463-9076
- Pmid:
-
31872828
- Language:
-
English
- Keywords:
- Pubs id:
-
1079718
- Local pid:
-
pubs:1079718
- Deposit date:
-
2020-02-21
- ARK identifier:
Terms of use
- Copyright holder:
- Burd, TAH et al.
- Copyright date:
- 2019
- Rights statement:
- © The Authors.
- Notes:
- This is the accepted manuscript version of the article. The final version is available online from the Royal Society of Chemistry at: https://doi.org/10.1039/C9CP06300E
If you are the owner of this record, you can report an update to it here: Report update to this record