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Issue 39, 2016
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A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics

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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.

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

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Publication details

The article was received on 09 Aug 2016, accepted on 13 Sep 2016 and first published on 15 Sep 2016


Article type: Communication
DOI: 10.1039/C6CP05518D
Citation: Phys. Chem. Chem. Phys., 2016,18, 27170-27174

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    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, P. D. Lane and D. A. Wann, Phys. Chem. Chem. Phys., 2016, 18, 27170
    DOI: 10.1039/C6CP05518D

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