Next Article in Journal
Chemical Constituents of Phaius mishmensis
Next Article in Special Issue
Excited-State Dynamics of Melamine and Its Lysine Derivative Investigated by Femtosecond Transient Absorption Spectroscopy
Previous Article in Journal
Investigating Glycol-Split-Heparin-Derived Inhibitors of Heparanase: A Study of Synthetic Trisaccharides
Article Menu
Issue 11 (November) cover image

Export Article

Open AccessArticle
Molecules 2016, 21(11), 1603; doi:10.3390/molecules21111603

New Insights into the State Trapping of UV-Excited Thymine

1
Aix Marseille Univ., CNRS, ICR, Marseille, France
2
Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, ON M5S 3H6, Canada
3
Department of Physical and Environmental Sciences, University of Toronto Scarborough, Toronto, ON M1C 1A4, Canada
4
School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, UK
5
School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin 300072, China
6
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)
View Full-Text   |   Download PDF [3301 KB, uploaded 23 November 2016]   |  

Abstract

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
Figures

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).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top