About: Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The keto–enol tautomerization of 7-methyl-guanine and 9-methyl-guanine in the excited states (due to p - p* and n - p* transitions) was investigated using the time-dependent DFT (TDDFT) method. The state of the n - p* transition exhibits two minima whith the second being intermediate between enol and keto tautomers. This structure, is observed in both species, which suggests that it cannot account alone for their different photophysical behavior. The keto–enol tautomerization of 7-methyl-guanine and 9-methyl-guanine in the excited states (due to p - p* and n - p* transitions) was investigated using the time-dependent DFT (TDDFT) method. The state of the n - p* transition exhibits two minima whith the second being intermediate between enol and keto tautomers. This structure, is observed in both species, which suggests that it cannot account alone for their different photophysical behavior. (en) Keto enol tautomerizace 7-methyl-guaninu and 9-methyl-guaninu v excitovaných stavech (p - p* a n - p) byla studována časově závislou DFT metodou (TDDFT). Byla nalezena dvě minima pro stav n - p, přičemž druhé minimum je pravděpodobně meziproduktem mezi keto a enol formou. Tato struktura byla pozorována pro oba konforméry, takže nemůže vysvětlovat jejich rozdílné fotofyzikální chování. (cs)
Title	Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment Teoretická studie základního excitovaného stavu 7-methyl guaninu and 9-methyl guaninu: srovnání s experimentem (cs) Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment (en)
skos:prefLabel	Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment Teoretická studie základního excitovaného stavu 7-methyl guaninu and 9-methyl guaninu: srovnání s experimentem (cs) Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment (en)
skos:notation	RIV/61388963:_____/06:00040683!RIV07-AV0-61388963
http://linked.open.../vavai/riv/strany	3059;3065
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/05/0009), P(LC512), Z(AV0Z4055905)
http://linked.open...iv/cisloPeriodika	26
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Hobza, Pavel Černý, Jiří Nachtigallová, Dana Špirko, Vladimír
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	503703
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/06:00040683
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	TDDFT; excitated states; guanine tautomers (en)
http://linked.open.../riv/klicoveSlovo	TDDFT excitated states guanine tautomers
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[C95F89E0C6FA]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Structure and dynamics of DNA nitrogeneous bases, base pairs, oligonucleotides and their complexes with water, ions and drugs
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	8
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Nachtigallová, Dana Černý, Jiří Špirko, Vladimír Mons, M.
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology
issn	1463-9076
number of pages	7 (xsd:int)

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