Počet záznamů: 1
The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark study
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SYSNO ASEP 0364672 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark study Tvůrce(i) Aquino, A. J. A. (AT)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCID
Truhlar, D. G. (US)
Hättig, Ch. (DE)
Lischka, Hans (UOCHB-X)Celkový počet autorů 6 Zdroj.dok. Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 32, č. 7 (2011), s. 1217-1227Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova charge transfer ; excited states ; coupled cluster ; DFT ; stacked nucleobases Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000288871100002 DOI 10.1002/jcc.21702 Anotace Electronic singlet excitations of stacked adenine–thymine (AT) and guanine–cytosine (GC) complexes have been investigated with respect to local excitation and charge-transfer (CT) characters. Potential energy curves for rigid displacement of the nucleobases have been computed to establish the distance dependence of the CT states. ADC(2) method served as reference approach for comparison to a selected set of density functionals used within the TD-DFT. Particular attention was dedicated to the performance of the recently developed family of M06 functionals. The calculations for the stacked complexes show that at the ADC(2) level, the lowest CT state is S6 for the AT and as S4 for the GC pair. At the reference geometry, the actual charge transferred is found to be 0.73 e for AT. In case of GC, this amount is much smaller (0.17 e). With increasing separation of the two nucleobases, the CT state is strongly destabilized. The M06-2X version provides a relatively good reproduction of the ADC(2) results. It avoids the serious overstabilization and overcrowding of the spectrum found with the B3LYP functional. On the other hand, M06-HF destabilizes the CT state too strongly. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2012
Počet záznamů: 1