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/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.