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Interaction and photobinding between 8-methoxypsoralen and thymine
Örebro University, School of Science and Technology.
2009 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 471, no 1-3, p. 128-132Article in journal (Refereed) Published
Abstract [en]

The intercalation and photobinding of 8-methoxypsoralen with thymine in DNA is studied by computational chemistry techniques. Photochemical [2+2] cycloadditions at the S-1 surface display barriers of approximately 20 kcal/mol. The lowest lying excited surface has a defined potential well at the ground state TS, enabling for efficient decay. Avoided crossings between the S-1 and S-2 surfaces are also observed, which may influence the photochemical reactivity. The further reactions leading to crosslink formation from furan monoadducts but not from pyrone ones are fully explained by the excitation energies of the monoadducts, whereas the predominance of furan over pyrone monoadduct formation is not explained looking at the excitation energy surfaces alone. (C) 2009 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2009. Vol. 471, no 1-3, p. 128-132
National Category
Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-13366DOI: 10.1016/j.cplett.2009.02.010ISI: 000264068200024OAI: oai:DiVA.org:oru-13366DiVA: diva2:387543
Available from: 2011-01-14 Created: 2011-01-11 Last updated: 2017-12-11Bibliographically approved

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Eriksson, Leif A.

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