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; D. 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, P. D. Lane, D. A. Wann^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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

Bibliographical note

© the Owner Societies 2016. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

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10.1039/C6CP05518D

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Cite this

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

Abstract

Bibliographical note

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Other files and links

Derek Alan Wann

Structure and Dynamics by Experiment and Theory (EP/1651146)

TRED: Towards molecular movies:exploring reaction dynamics using electron diffraction

Wann - Molecular dynamics simulations for 1,2-dithiane

Cite this

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

Abstract

Bibliographical note

Access to Document

Other files and links

Profiles

Derek Alan Wann

Projects

Structure and Dynamics by Experiment and Theory (EP/1651146)

TRED: Towards molecular movies:exploring reaction dynamics using electron diffraction

Datasets

Wann - Molecular dynamics simulations for 1,2-dithiane

Cite this