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.
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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 | ||||
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Institution: | The University of York | ||||
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) | ||||
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Depositing User: | Pure (York) | ||||
Date Deposited: | 24 Oct 2016 13:07 | ||||
Last Modified: | 31 Jan 2024 00:30 | ||||
Published Version: | https://doi.org/10.1039/C6CP05518D | ||||
Status: | Published | ||||
Refereed: | Yes | ||||
Identification Number: | https://doi.org/10.1039/C6CP05518D | ||||
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