Rankine, C. D. orcid.org/0000-0002-7104-847X, Nunes, J. P F, Robinson, M. S. et al. (2 more authors) (2016) A Theoretical Investigation of Internal Conversion in 1,2-Dithiane Using Non-Adiabatic Multiconfigurational Molecular Dynamics. Physical Chemistry Chemical Physics. pp. 27170-27174. ISSN 1463-9084
Abstract
Non-adiabatic multiconfigurational molecular dynamics simulations have revealed a molecular "Newton's Cradle" that activates on absorption of light in the mid-UV and assists the S1/S0 internal conversion process in 1,2-dithiane, protecting the disulfide bond from photodamage. This communication challenges contemporary understanding of the S1/S0 internal conversion process in 1,2-dithiane and presents a classically-intuitive reinterpretation of experimental evidence.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © the Owner Societies 2016. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Funding Information: | Funder Grant number EPSRC EP/I004122/2 |
Depositing User: | Pure (York) |
Date Deposited: | 24 Oct 2016 13:07 |
Last Modified: | 16 Oct 2024 13:20 |
Published Version: | https://doi.org/10.1039/C6CP05518D |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1039/C6CP05518D |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:106213 |
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