A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics
| Autor: | Derek A. Wann, João Nunes, Paul D. Lane, Conor D. Rankine, Matthew S. Robinson |
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| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Disulfide bond General Physics and Astronomy 010402 general chemistry Internal conversion (chemistry) 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Molecular dynamics chemistry Computational chemistry Chemical physics 0103 physical sciences Physical and Theoretical Chemistry Adiabatic process Dithiane |
| Zdroj: | Physical Chemistry Chemical Physics. 18:27170-27174 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c6cp05518d |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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