title: A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics.
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/S0internal conversion process in 1,2-dithiane, protecting the disulfide bond from photodamage. This communication challenges contemporary understanding of the S1/S0internal conversion process in 1,2-dithiane and presents a classically-intuitive reinterpretation of experimental evidence.
authors.affiliation: Department of Chemistry, University of York, Heslington, York YO10 5DD, UK. derek.wann@york.ac.uk.
authors.forename: C D
authors.initials: CD
authors.lastname: Rankine
authors.affiliation: Department of Chemistry, University of York, Heslington, York YO10 5DD, UK. derek.wann@york.ac.uk.
authors.forename: J P F
authors.initials: JP
authors.lastname: Nunes
authors.affiliation: Department of Chemistry, University of York, Heslington, York YO10 5DD, UK. derek.wann@york.ac.uk.
authors.forename: M S
authors.identifier: http://orcid.org/0000-0003-3891-6375
authors.initials: MS
authors.lastname: Robinson
authors.affiliation: Department of Chemistry, University of York, Heslington, York YO10 5DD, UK. derek.wann@york.ac.uk.
authors.forename: P D
authors.identifier: http://orcid.org/0000-0003-4819-7714
authors.initials: PD
authors.lastname: Lane
authors.affiliation: Department of Chemistry, University of York, Heslington, York YO10 5DD, UK. derek.wann@york.ac.uk.
authors.forename: D A
authors.identifier: http://orcid.org/0000-0002-5495-274X
authors.initials: DA
authors.lastname: Wann