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

C D RankineJ P F NunesMatthew Scott Robinson Paul D Lane Derek A Wann

Published in: Physical chemistry chemical physics : PCCP (2018)

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.

Keyphrases

molecular dynamics
molecular dynamics simulations
density functional theory
molecular docking
transition metal