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Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
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SYSNO ASEP 0353300 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases Author(s) Barbatti, M. (AT)
Aquino, A. J. A. (AT)
Szymczak, J. J. (AT)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCID
Lischka, Hans (UOCHB-X)Number of authors 6 Source Title Proceedings of the National Academy of Sciences of the United States of America. - : National Academy of Sciences - ISSN 0027-8424
Roč. 107, č. 50 (2010), s. 21453-21458Number of pages 6 s. Language eng - English Country US - United States Keywords nonadiabatic photodynamical simulation ; ultrafast photodeactivation ; ab-initio multireference methods Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000285521500044 DOI 10.1073/pnas.1014982107 Annotation Photodynamical ab initio simulations of the relaxation paths for adenine, guanine, cytosine, thymine, and uracil are reported. The simulations are based on a complete nonadiabatic surface-hopping approach using multiconfigurational wave functions. All bases share the basic conversion mechanisms with a different complexity of the photodynamics observed for purine and pyrimidine bases. Purines have the simpliest deactivation mechanism leading along a diabatic .pipi.* path directly and without barrier to the conical intersection with the ground state. For pyrimidines, the dynamics starts in flatt regions of the .pi.pi. surface due to coupling of several states prohibiting a clear formation of a single reaction path. Thus, their photodynamics is much richer and includes also .pi.pi. states. Implications of these findings are discussed for identifying possible singlet/triplet transitions and concerning the photodynamics of substituted pyrimidines as candidates for alternative nucleobases. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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