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

doi:10.1039/C6CP05518D

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

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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.

Original language	English
Pages (from-to)	27170-27174
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	18
Issue number	39
Early online date	15 Sept 2016
DOIs	https://doi.org/10.1039/C6CP05518D
Publication status	Published - 21 Oct 2016

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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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AU - Robinson, M. S.

AU - Lane, Paul D

AU - Wann, Derek A.

PY - 2016/10/21

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N2 - 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.

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

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