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Statements

Subject Item
n2:RIV%2F00216208%3A11320%2F14%3A10286195%21RIV15-GA0-11320___
rdf:type
skos:Concept n20:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1016/j.cplett.2014.02.046
dcterms:description
Stacking interactions between aromatic molecules (benzene, p-cymene, biphenyl, and di- and tetrahydrogen anthracene) and G. C and A. T canonical Watson-Crick (WC) base pairs are explored. Two functionals with dispersion corrections: omega-B97XD and B3LYP-D3 are used. For a comparison also the MP2 and B3LYP-D3/PCM methods were used for the most stable pi-cymene... WC geometries. It was found that the stacking interaction increases with the size of pi-conjugation system. Its extent is in agreement with experimental finding on anticancer activity of Ru(II) piano-stool complexes where intercalation of these aromatic molecules should play an important role. The explored structures are considered as ternary system so that decomposition of the interaction energy to pairwise and non-additivity contributions is also examined. Stacking interactions between aromatic molecules (benzene, p-cymene, biphenyl, and di- and tetrahydrogen anthracene) and G. C and A. T canonical Watson-Crick (WC) base pairs are explored. Two functionals with dispersion corrections: omega-B97XD and B3LYP-D3 are used. For a comparison also the MP2 and B3LYP-D3/PCM methods were used for the most stable pi-cymene... WC geometries. It was found that the stacking interaction increases with the size of pi-conjugation system. Its extent is in agreement with experimental finding on anticancer activity of Ru(II) piano-stool complexes where intercalation of these aromatic molecules should play an important role. The explored structures are considered as ternary system so that decomposition of the interaction energy to pairwise and non-additivity contributions is also examined.
dcterms:title
The influence of arene-ring size on stacking interaction with canonical base pairs The influence of arene-ring size on stacking interaction with canonical base pairs
skos:prefLabel
The influence of arene-ring size on stacking interaction with canonical base pairs The influence of arene-ring size on stacking interaction with canonical base pairs
skos:notation
RIV/00216208:11320/14:10286195!RIV15-GA0-11320___
n3:aktivita
n4:P
n3:aktivity
P(GAP205/10/0228)
n3:cisloPeriodika
February 2014
n3:dodaniDat
n10:2015
n3:domaciTvurceVysledku
n7:4706846 n7:3976041
n3:druhVysledku
n18:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
21322
n3:idVysledku
RIV/00216208:11320/14:10286195
n3:jazykVysledku
n8:eng
n3:klicovaSlova
adducts; cisplatin; dna duplex; piano-stool; nmr-spectroscopy; aromatic stacking; anticancer complexes; complete basis-set; intrastrand cross-link; density-functional thermochemistry
n3:klicoveSlovo
n6:piano-stool n6:anticancer%20complexes n6:aromatic%20stacking n6:cisplatin n6:nmr-spectroscopy n6:intrastrand%20cross-link n6:adducts n6:dna%20duplex n6:complete%20basis-set n6:density-functional%20thermochemistry
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[A8F17AEDE008]
n3:nazevZdroje
Chemical Physics Letters
n3:obor
n9:BJ
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n12:GAP205%2F10%2F0228
n3:rokUplatneniVysledku
n10:2014
n3:svazekPeriodika
598
n3:tvurceVysledku
Burda, Jaroslav Formánek, Martin
n3:wos
000334294900006
s:issn
0009-2614
s:numberOfPages
7
n19:doi
10.1016/j.cplett.2014.02.046
n14:organizacniJednotka
11320