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Molecules 2016, 21(11), 1603;

New Insights into the State Trapping of UV-Excited Thymine

Aix Marseille Univ., CNRS, ICR, Marseille, France
Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, ON M5S 3H6, Canada
Department of Physical and Environmental Sciences, University of Toronto Scarborough, Toronto, ON M1C 1A4, Canada
School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, UK
School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin 300072, China
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409, USA
Author to whom correspondence should be addressed.
Academic Editor: Carlos Crespo-Hernandez
Received: 12 October 2016 / Revised: 15 November 2016 / Accepted: 17 November 2016 / Published: 23 November 2016
(This article belongs to the Special Issue Experimental and Computational Photochemistry of Bioorganic Molecules)
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After UV excitation, gas phase thymine returns to a ground state in 5 to 7 ps, showing multiple time constants. There is no consensus on the assignment of these processes, with a dispute between models claiming that thymine is trapped either in the first (S1) or in the second (S2) excited states. In the present study, a nonadiabatic dynamics simulation of thymine is performed on the basis of ADC(2) surfaces, to understand the role of dynamic electron correlation on the deactivation pathways. The results show that trapping in S2 is strongly reduced in comparison to previous simulations considering only non-dynamic electron correlation on CASSCF surfaces. The reason for the difference is traced back to the energetic cost for formation of a CO π bond in S2. View Full-Text
Keywords: computational theoretical chemistry; photochemistry; nonadiabatic dynamics; ultrafast processes; surface hopping; nucleobases; thymine computational theoretical chemistry; photochemistry; nonadiabatic dynamics; ultrafast processes; surface hopping; nucleobases; thymine

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Stojanović, L.; Bai, S.; Nagesh, J.; Izmaylov, A.F.; Crespo-Otero, R.; Lischka, H.; Barbatti, M. New Insights into the State Trapping of UV-Excited Thymine. Molecules 2016, 21, 1603.

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