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

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Research output: Contribution to journal › Article

Full text download(s)

accepted author manuscript
834 KB, PDF document

Published copy (DOI)

10.1039/C6CP05518D

Author(s)

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

Department/unit(s)

Chemistry

Publication details

Journal	Physical Chemistry Chemical Physics
Date	Accepted/In press - 13 Sep 2016
Date	E-pub ahead of print - 15 Sep 2016
Date	Published (current) - 21 Oct 2016
Issue number	39
Volume	18
Number of pages	5
Pages (from-to)	27170-27174
Early online date	15/09/16
Original language	English

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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