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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F03%3A00008683%21RIV08-MSM-14310___
rdf:type
n13:Vysledek skos:Concept
dcterms:description
The conformational search of the potential energy surface using the single coordinate driving method CICADA, molecular dynamics calculations, and quantum mechanical studies using the 6-31G* basis set were used for a detailed analysis of the conformational behavior of various flexible bichromophoric compounds Ph-CO-(CH2)x-O-Ar (x = 3-14; Ar = 2-naphthyl, 2-biphenylyl, 3-biphenylyl, 4-biphenylyl). The results were used for the estimation of the end-to-end intramolecular (exchange) energy transfer efficiency and for comparison to the data recently obtained from the steady-state quenching and quantum yield measurements (Wagner, P. J.; Klan, P. J. Am. Chem. Soc. 1999, 121, 9626-9635). The conformational search clearly supported the dominance of the through-space interaction in longer molecules (x = 5-14), which was still remarkably high even for x = 14. Comparing both computational and experimental results, a ~90% through-bond coupling was estimated for the shortest (x = 3) bichromophores. The molecular dy The conformational search of the potential energy surface using the single coordinate driving method CICADA, molecular dynamics calculations, and quantum mechanical studies using the 6-31G* basis set were used for a detailed analysis of the conformational behavior of various flexible bichromophoric compounds Ph-CO-(CH2)x-O-Ar (x = 3-14; Ar = 2-naphthyl, 2-biphenylyl, 3-biphenylyl, 4-biphenylyl). The results were used for the estimation of the end-to-end intramolecular (exchange) energy transfer efficiency and for comparison to the data recently obtained from the steady-state quenching and quantum yield measurements (Wagner, P. J.; Klan, P. J. Am. Chem. Soc. 1999, 121, 9626-9635). The conformational search clearly supported the dominance of the through-space interaction in longer molecules (x = 5-14), which was still remarkably high even for x = 14. Comparing both computational and experimental results, a ~90% through-bond coupling was estimated for the shortest (x = 3) bichromophores. The molecular dy The conformational search of the potential energy surface using the single coordinate driving method CICADA, molecular dynamics calculations, and quantum mechanical studies using the 6-31G* basis set were used for a detailed analysis of the conformational behavior of various flexible bichromophoric compounds Ph-CO-(CH2)x-O-Ar (x = 3-14; Ar = 2-naphthyl, 2-biphenylyl, 3-biphenylyl, 4-biphenylyl). The results were used for the estimation of the end-to-end intramolecular (exchange) energy transfer efficiency and for comparison to the data recently obtained from the steady-state quenching and quantum yield measurements (Wagner, P. J.; Klan, P. J. Am. Chem. Soc. 1999, 121, 9626-9635). The conformational search clearly supported the dominance of the through-space interaction in longer molecules (x = 5-14), which was still remarkably high even for x = 14. Comparing both computational and experimental results, a ~90% through-bond coupling was estimated for the shortest (x = 3) bichromophores. The molecular dy
dcterms:title
Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications
skos:prefLabel
Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications
skos:notation
RIV/00216224:14310/03:00008683!RIV08-MSM-14310___
n3:strany
3404
n3:aktivita
n14:Z
n3:aktivity
Z(MSM 143100005)
n3:cisloPeriodika
18
n3:dodaniDat
n15:2008
n3:domaciTvurceVysledku
n7:9309616 n7:1626418 n7:4347374 n7:4446658
n3:druhVysledku
n9:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
601930
n3:idVysledku
RIV/00216224:14310/03:00008683
n3:jazykVysledku
n17:eng
n3:klicovaSlova
computational; simulation; flexibility; energy transfer
n3:klicoveSlovo
n6:computational n6:flexibility n6:energy%20transfer n6:simulation
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[3C72EDA738D9]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n12:CC
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n15:2003
n3:svazekPeriodika
107
n3:tvurceVysledku
Kříž, Zdeněk Klán, Petr Wagner, Peter J. Koča, Jaroslav Vrbka, Luboš
n3:zamer
n5:MSM%20143100005
s:issn
1089-5639
s:numberOfPages
11
n16:organizacniJednotka
14310