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

作者:Rankine C D; Nunes J P F; Robinson M S; Lane P D; Wann D A*
来源:Physical Chemistry Chemical Physics, 2016, 18(39): 27170-27174.
DOI:10.1039/c6cp05518d

摘要

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 S-1/S-0 internal conversion process in 1,2-dithiane, protecting the disulfide bond from photodamage. This communication challenges contemporary understanding of the S-1/S-0 internal conversion process in 1,2-dithiane and presents a classically-intuitive reinterpretation of experimental evidence.

  • 出版日期2016-10-21