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

doi:10.1039/c6cp05518d

A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics

Phys Chem Chem Phys. 2016 Oct 5;18(39):27170-27174. doi: 10.1039/c6cp05518d.

Authors

C D Rankine¹, J P F Nunes¹, M S Robinson¹, P D Lane¹, D A Wann¹

Affiliation

¹ Department of Chemistry, University of York, Heslington, York YO10 5DD, UK. derek.wann@york.ac.uk.

PMID: 27722509
DOI: 10.1039/c6cp05518d

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.