A Theoretical Investigation of Internal Conversion in 1,2-Dithiane Using Non-Adiabatic Multiconfigurational Molecular Dynamics

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.

Metadata

Authors/Creators:

Rankine, C. D. https://orcid.org/0000-0002-7104-847X
Nunes, J. P F
Robinson, M. S.
Lane, P. D. (pl723@york.ac.uk)
Wann, D. A. https://orcid.org/0000-0002-5495-274X

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Dates: