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

Literature Information

Publication Date 2016-09-15
DOI 10.1039/C6CP05518D
Impact Factor 3.676
Authors

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


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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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