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

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JournalPhysical Chemistry Chemical Physics
DateAccepted/In press - 13 Sep 2016
DateE-pub ahead of print - 15 Sep 2016
DatePublished (current) - 21 Oct 2016
Issue number39
Volume18
Number of pages5
Pages (from-to)27170-27174
Early online date15/09/16
Original languageEnglish

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.

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