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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F13%3A00396253%21RIV14-MSM-61388963
rdf:type
skos:Concept n10:Vysledek
dcterms:description
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 also found on the crossing seams. The possibility of ultrafast relaxation via these conical intersections is discussed. 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 also found on the crossing seams. The possibility of ultrafast relaxation via these conical intersections is discussed.
dcterms:title
The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
skos:prefLabel
The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
skos:notation
RIV/61388963:_____/13:00396253!RIV14-MSM-61388963
n10:predkladatel
n11:ico%3A61388963
n5:aktivita
n16:I n16:P
n5:aktivity
I, P(GAP208/12/1318), P(LH11021)
n5:cisloPeriodika
8
n5:dodaniDat
n9:2014
n5:domaciTvurceVysledku
n18:9831339
n5:druhVysledku
n15:J
n5:duvernostUdaju
n19:S
n5:entitaPredkladatele
n12:predkladatel
n5:idSjednocenehoVysledku
71471
n5:idVysledku
RIV/61388963:_____/13:00396253
n5:jazykVysledku
n14:eng
n5:klicovaSlova
ultrafast internal-conversion; coupled-cluster methods; nucleic-acid bases; DNA double helices
n5:klicoveSlovo
n13:coupled-cluster%20methods n13:ultrafast%20internal-conversion n13:nucleic-acid%20bases n13:DNA%20double%20helices
n5:kodStatuVydavatele
FR - Francouzská republika
n5:kontrolniKodProRIV
[4F275090EA0F]
n5:nazevZdroje
Photochemical & Photobiological Sciences
n5:obor
n17:CF
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
4
n5:projekt
n7:GAP208%2F12%2F1318 n7:LH11021
n5:rokUplatneniVysledku
n9:2013
n5:svazekPeriodika
12
n5:tvurceVysledku
Horn, S. Aquino, A. J. A. Lischka, H. Nachtigallová, Dana
n5:wos
000322448600025
s:issn
1474-905X
s:numberOfPages
13
n3:doi
10.1039/c3pp50077b