Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Proceedings of the National Academy of Sciences of the United States of America

ISSN

0027-8424

e-ISSN

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Svazek periodika

107

Číslo periodika v rámci svazku

50

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000285521500044

EID výsledku v databázi Scopus

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