Reaction mechanism of thymine dimer formation in DNA induced by UV light
2002 (English)In: Journal of Photochemistry and Photobiology A: Chemistry, ISSN 1010-6030, Vol. 152, no 1-3, 95-101 p.Article in journal (Refereed) Published
The formation of thymine dimers in DNA is investigated by means of density functional theory (DFT) techniques. While it is found that a thermally induced [2 + 2] cycloaddition reaction proceeds via a very high energy transition state (80–88 kcal/mol above the reactant complex), the energy barrier for UV light induced formation – explored within the time-dependent DFT formalism – is only a few kilocalories per mol. As such, these results serve as an illustrative example of how UV radiation may induce DNA lesions. For the reactant complex, the calculated vertical excitation energy corresponding to the S1 S0 transition ( *) lies in the far-UV region, in accordance with experimental data.
Place, publisher, year, edition, pages
Elsevier, 2002. Vol. 152, no 1-3, 95-101 p.
Time-dependent density functional theory; UV light; Thymine dimer formation; Excitation energies
IdentifiersURN: urn:nbn:se:liu:diva-96877OAI: oai:DiVA.org:liu-96877DiVA: diva2:643615