About: The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/61388963:_____/13:00396253!RIV14-MSM-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/12/1318), P(LH11021)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Nachtigallová, Dana
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	71471
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00396253
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ultrafast internal-conversion; coupled-cluster methods; nucleic-acid bases; DNA double helices (en)
http://linked.open.../riv/klicoveSlovo	DNA double helices coupled-cluster methods nucleic-acid bases ultrafast internal-conversion
http://linked.open...odStatuVydavatele	FR - Francouzská republika
http://linked.open...ontrolniKodProRIV	[4F275090EA0F]
http://linked.open...i/riv/nazevZdroje	Photochemical & Photobiological Sciences
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Studium vlivu mezimolekulových interakcí na povahu elektronicky excitovaných stavů bází nukleových kyselin Modeling of Electronically Excited States in Nucleic Acids: Combined Theoretical and Experimental Study
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Aquino, A. J. A. Lischka, H. Nachtigallová, Dana Horn, S.
http://linked.open...ain/vavai/riv/wos	000322448600025
issn	1474-905X
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c3pp50077b

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