The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00396253" target="_blank" >RIV/61388963:_____/13:00396253 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1039/c3pp50077b" target="_blank" >http://dx.doi.org/10.1039/c3pp50077b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3pp50077b" target="_blank" >10.1039/c3pp50077b</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
Popis výsledku v původním jazyce
The behavior of monomers and dimers of methylated xanthine derivatives in their excited states is investigated by means of the ADC(2), CASSCF, and CASPT2 methods. The results of the calculations of stationary points in the ground and excited states, minima on the S-0/S-1 crossing seams and the relaxation pathways are used to provide the interpretation of experimental observations of the monomer xanthine derivatives. The effect of dimerization on the excited state properties is studied for various relative orientations of the monomers in the dimer complexes in comparison with the relevant monomer species. A significant stabilization in the excited state minima of dimers is observed. These can act as trapping sites. Various types of conical intersections, with both localized and delocalized characters of wavefunctions, have been found, mainly energetically above the lowest bright excited state in the FC region. In addition, structures with the bonds formed between the two monomers were a
Název v anglickém jazyce
The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
Popis výsledku anglicky
The behavior of monomers and dimers of methylated xanthine derivatives in their excited states is investigated by means of the ADC(2), CASSCF, and CASPT2 methods. The results of the calculations of stationary points in the ground and excited states, minima on the S-0/S-1 crossing seams and the relaxation pathways are used to provide the interpretation of experimental observations of the monomer xanthine derivatives. The effect of dimerization on the excited state properties is studied for various relative orientations of the monomers in the dimer complexes in comparison with the relevant monomer species. A significant stabilization in the excited state minima of dimers is observed. These can act as trapping sites. Various types of conical intersections, with both localized and delocalized characters of wavefunctions, have been found, mainly energetically above the lowest bright excited state in the FC region. In addition, structures with the bonds formed between the two monomers were a
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2013
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Photochemical & Photobiological Sciences
ISSN
1474-905X
e-ISSN
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Svazek periodika
12
Číslo periodika v rámci svazku
8
Stát vydavatele periodika
FR - Francouzská republika
Počet stran výsledku
13
Strana od-do
1496-1508
Kód UT WoS článku
000322448600025
EID výsledku v databázi Scopus
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