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  Noncovalent Interactions of DNA Bases with Naphthalene and Graphene

Cho, Y., Min, S. K., Yun, J., Kim, W. Y., Tkatchenko, A., & Kim, K. S. (2013). Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. Journal of Chemical Theory and Computation, 9(4), 2090-2096. doi:10.1021/ct301097u.

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 Urheber:
Cho, Yeonchoo1, Autor
Min, Seung Kyu1, Autor
Yun, Jeonghun1, Autor
Kim, Woo Youn2, Autor
Tkatchenko, Alexandre3, Autor           
Kim, Kwang S.1, Autor
Affiliations:
1Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea, ou_persistent22              
2Department of Chemistry and KAIST Institute for NanoCentury, KAIST, Daejeon 305-701, Korea, ou_persistent22              
3Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Zusammenfassung: The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest graphitic system, DNA base–naphthalene complexes are scrutinized at high levels of ab initio theory including coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] at the complete basis set (CBS) limit. The stacked configurations are the most stable, where the CCSD(T)/CBS binding energies of guanine, adenine, thymine, and cytosine are 9.31, 8.48, 8.53, 7.30 kcal/mol, respectively. The energy components are investigated using symmetry-adapted perturbation theory based on density functional theory including the dispersion energy. We compared the CCSD(T)/CBS results with several density functional methods applicable to periodic systems. Considering accuracy and availability, the optB86b nonlocal functional and the Tkatchenko–Scheffler functional are used to study the binding energies of nucleobases on graphene. The predicted values are 18–24 kcal/mol, though many-body effects on screening and energy need to be further considered.

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Sprache(n): eng - English
 Datum: 2012-12-042013-03-052013-03-052013-04-09
 Publikationsstatus: Erschienen
 Seiten: 7
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/ct301097u
 Art des Abschluß: -

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Titel: Journal of Chemical Theory and Computation
  Andere : J. Chem. Theory Comput.
Genre der Quelle: Zeitschrift
 Urheber:
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Ort, Verlag, Ausgabe: Washington, D.C. : American Chemical Society
Seiten: - Band / Heft: 9 (4) Artikelnummer: - Start- / Endseite: 2090 - 2096 Identifikator: Anderer: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832