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Photophysics and photochemistry of DNA molecules : electronic excited states leading to thymine dimerization
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Li, Jian-Hao, Zuehlsdorff, Tim J., Payne, Michael C. and Hine, Nicholas (2018) Photophysics and photochemistry of DNA molecules : electronic excited states leading to thymine dimerization. The Journal of Physical Chemistry C, 122 (22). pp. 11633-11640. doi:10.1021/acs.jpcc.8b01252 (In Press)
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Official URL: http://dx.doi.org/10.1021/acs.jpcc.8b01252
Abstract
We combine quantified natural transition orbital (QNTO) analysis with large-scale linear response time-dependent DFT (TDDFT) to investigate the concerted [2 + 2] thymine dimerisation reaction. This reaction is a main cause of UV-light induced damage to DNA, but its mechanism has remained poorly understood. QNTO analysis enables the electronic excitations of a molecule to be identified on the basis of their transition origins across a wide range of molecular geometries, allowing the participating excited states to be identified relatively straightforwardly. We identify a barrierless funnel that is responsible for the ultrafast reaction previously indicated in experiments. The reactive state is found to have crossings with several bright excited states, revealing how the initially populated bright states can decay rapidly to the reactive state. We also examine the contribution of environmental factors such as inclusion of the DNA backbone, which can affect the conformation of the potential energy surfaces of the relevant states.
| Item Type: | Journal Article | |||||||||||||||||||||
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| Subjects: | Q Science > QD Chemistry | |||||||||||||||||||||
| Divisions: | Faculty of Science > Physics | |||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Thymine, DNA damage, DNA -- Analysis, Ultraviolet radiation -- Physiological effect | |||||||||||||||||||||
| Journal or Publication Title: | The Journal of Physical Chemistry C | |||||||||||||||||||||
| Publisher: | American Chemical Society | |||||||||||||||||||||
| ISSN: | 1932-7447 | |||||||||||||||||||||
| Official Date: | 14 May 2018 | |||||||||||||||||||||
| Dates: |
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| Date of first compliant deposit: | 16 May 2018 | |||||||||||||||||||||
| Volume: | 122 | |||||||||||||||||||||
| Number: | 22 | |||||||||||||||||||||
| Page Range: | pp. 11633-11640 | |||||||||||||||||||||
| DOI: | 10.1021/acs.jpcc.8b01252 | |||||||||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||||||||
| Publication Status: | In Press | |||||||||||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||||||||
| RIOXX Funder/Project Grant: |
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