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Adenine ribbon stabilized by Watson–Crick and Hoogsteen hydrogen Bonds: WFT and DFT study

SYSNO ASEP	0346391
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Adenine ribbon stabilized by Watson–Crick and Hoogsteen hydrogen Bonds: WFT and DFT study
Author(s)	Zierkiewicz, W. (PL) Michalska, D. (PL) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076 Roč. 12, č. 12 (2010), s. 2888-2894
Number of pages	7 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	adenine ribbon ; ab initio correlated calculations ; self-organization
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000275385700012
DOI	10.1039/b920433d
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2011

Number of the records: 1