Počet záznamů: 1
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
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SYSNO ASEP 0353300 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases Tvůrce(i) 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)Celkový počet autorů 6 Zdroj.dok. 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. 21453-21458Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova nonadiabatic photodynamical simulation ; ultrafast photodeactivation ; ab-initio multireference methods Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000285521500044 DOI 10.1073/pnas.1014982107 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2011
Počet záznamů: 1