A Theoretical Investigation of Internal Conversion in 1,2-Dithiane Using Non-Adiabatic Multiconfigurational Molecular Dynamics

C. D. Rankine, J. P F Nunes, M. S. Robinson, P. D. Lane, D. A. Wann*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)27170-27174
Number of pages5
JournalPhysical Chemistry Chemical Physics
Issue number39
Early online date15 Sept 2016
Publication statusPublished - 21 Oct 2016

Bibliographical note

© 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

Cite this