The influence of arene-ring size on stacking interaction with canonical base pairs

Kód výsledku v IS VaVaI

RIV/00216208:11320/14:10286195 - isvavai.cz

Výsledek na webu

http://dx.doi.org/10.1016/j.cplett.2014.02.046

DOI - Digital Object Identifier

10.1016/j.cplett.2014.02.046

Jazyk výsledku

angličtina

Název v původním jazyce

The influence of arene-ring size on stacking interaction with canonical base pairs

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

The influence of arene-ring size on stacking interaction with canonical base pairs

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

—

Projekt

GAP205/10/0228: Struktura a dynamika bioinorganických komplexů

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Physics Letters

ISSN

0009-2614

e-ISSN

—

Svazek periodika

598

Číslo periodika v rámci svazku

February 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

28-34

Kód UT WoS článku

000334294900006

EID výsledku v databázi Scopus

—