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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

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Official URL: http://dx.doi.org/10.1021/acs.jpcc.8b01252

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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
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > 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: 7 June 2018
Dates:
DateEvent
7 June 2018Published
14 May 2018Available
14 May 2018Accepted
Volume: 122
Number: 22
Page Range: pp. 11633-11640
DOI: 10.1021/acs.jpcc.8b01252
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/P02209X/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/J017639/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
Taiwan Cambridge ScholarshipMinistry of Education of the People's Republic of Chinahttp://dx.doi.org/10.13039/501100002338
EP/J017639/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
eCSE programmeARCHERUNSPECIFIED
Winton Programme for the Physics of SustainabilityUniversity of Cambridgehttp://dx.doi.org/10.13039/501100000735
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