A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics
- Rankine, C. D.
- Nunes, J. P F
- Robinson, M. S.
- Lane, P. D.
- Wann, D. A.
DOIAbstract
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
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