Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00353300" target="_blank" >RIV/61388963:_____/10:00353300 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Proceedings of the National Academy of Sciences of the United States of America
ISSN
0027-8424
e-ISSN
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Volume of the periodical
107
Issue of the periodical within the volume
50
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
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UT code for WoS article
000285521500044
EID of the result in the Scopus database
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