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Reaction mechanism of thymine dimer formation in DNA induced by UV light
Uppsala University, Sweden.
Uppsala University, Sweden.
2002 (English)In: Journal of Photochemistry and Photobiology A: Chemistry, ISSN 1010-6030, E-ISSN 1873-2666, Vol. 152, no 1-3, 95-101 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
Time-dependent density functional theory; UV light; Thymine dimer formation; Excitation energies
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-96877OAI: oai:DiVA.org:liu-96877DiVA: diva2:643615
Available from: 2013-08-28 Created: 2013-08-28 Last updated: 2017-12-06Bibliographically approved

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Durbeej, Bo

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