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

C. D. Rankine, J. P. F. Nunes, M. S. Robinson, Paul D Lane, Derek A. Wann

Research output: Contribution to journalArticle

4 Citations (Scopus)
42 Downloads (Pure)

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 languageEnglish
Pages (from-to)27170-27174
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number39
Early online date15 Sep 2016
DOIs
Publication statusPublished - 21 Oct 2016

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