Počet záznamů: 1
Adenine ribbon stabilized by Watson–Crick and Hoogsteen hydrogen Bonds: WFT and DFT study
0346391 - UOCHB-X 2011 RIV GB eng J - Článek v odborném periodiku
Zierkiewicz, W. - Michalska, D. - Hobza, Pavel
Adenine ribbon stabilized by Watson–Crick and Hoogsteen hydrogen Bonds: WFT and DFT study.
Physical Chemistry Chemical Physics. Roč. 12, č. 12 (2010), s. 2888-2894 ISSN 1463-9076
Grant CEP: GA MŠk LC512
Grant ostatní:Wroclaw University of Technology(PL) 343974/Z0304
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: adenine ribbon * ab initio correlated calculations * self-organization
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.454, rok: 2010
The self-organized adenine ribbon is studied theoretically. The structure and physical properties of the monomer and five clusters of adenine (Ade)n (where n = 2, 3, 4, 5, 6) with AA22 configuration have been studied by means of the B3LYP, RI-TPSS, RI-TPSS-D (augmented with the dispersion term) and RI-MP2 methods using the 6-311+G(d,p), cc-pVTZ and TZVP basis sets. It is shown that among the investigated adenine clusters only the dimer has the planar structure. The evaluation of the three-body contribution to the total binding energy of adenine trimer has been performed at different levels of theory. The differences between the total electronic energies obtained at the RI-TPSS/TZVP-D and RI-TPSS/TZVP levels of theory have shown that the London dispersion forces stabilize the adenine cluster containing 12 or more molecules by about _8 kcal/mol per molecule.
Trvalý link: http://hdl.handle.net/11104/0187435