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.
Original language | English |
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Pages (from-to) | 27170-27174 |
Number of pages | 5 |
Journal | Physical Chemistry Chemical Physics |
Volume | 18 |
Issue number | 39 |
Early online date | 15 Sept 2016 |
DOIs | |
Publication status | Published - 21 Oct 2016 |