The influence of arene-ring size on stacking interaction with canonical base pairs
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10286195" target="_blank" >RIV/00216208:11320/14:10286195 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2014.02.046" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2014.02.046</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2014.02.046" target="_blank" >10.1016/j.cplett.2014.02.046</a>
Alternative languages
Result language
angličtina
Original language name
The influence of arene-ring size on stacking interaction with canonical base pairs
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP205%2F10%2F0228" target="_blank" >GAP205/10/0228: Structure and Dynaics of Bioinorganic Complexes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
598
Issue of the periodical within the volume
February 2014
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
28-34
UT code for WoS article
000334294900006
EID of the result in the Scopus database
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