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.
Rankine, C. D., Nunes, J. P. F., Robinson, M. S., Lane, P. D., & Wann, D. A. (2016). A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics. Physical Chemistry Chemical Physics, 18(39), 27170-27174. https://doi.org/10.1039/C6CP05518D