Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: Similarities and differences
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 6, 064302- p.Article in journal (Refereed) Published
2-aminopyridine dimer has frequently been used as a model system for studying photochemistry of DNA base pairs. We examine here the relevance of 2-aminopyridine dimer for a Watson-Crick adenine-thymine base pair by studying UV-light induced photodynamics along two main hydrogen bridges after the excitation to the localized (1)pi pi(*) excited-state. The respective two-dimensional potential-energy surfaces have been determined by time-dependent density functional theory with Coulomb-attenuated hybrid exchange-correlation functional (CAM-B3LYP). Different mechanistic aspects of the deactivation pathway have been analyzed and compared in detail for both systems, while the related reaction rates have also be obtained from Monte Carlo kinetic simulations. The limitations of the 2-aminopyridine dimer as a model system for the adenine-thymine base pair are discussed. (C) 2010 American Institute of Physics. [doi:10.1063/1.3464485]
Place, publisher, year, edition, pages
2010. Vol. 133, no 6, 064302- p.
density functional theory, DNA, exchange interactions (electron), excited states, Monte Carlo methods, photochemistry, potential energy surfaces, reaction kinetics theory
IdentifiersURN: urn:nbn:se:kth:diva-26848DOI: 10.1063/1.3464485ISI: 000280941800014ScopusID: 2-s2.0-77955754884OAI: oai:DiVA.org:kth-26848DiVA: diva2:374038
QC 20101202. Updated from submitted to published.2010-12-022010-11-292012-03-28Bibliographically approved