The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00364672" target="_blank" >RIV/61388963:_____/11:00364672 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/jcc.21702" target="_blank" >http://dx.doi.org/10.1002/jcc.21702</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.21702" target="_blank" >10.1002/jcc.21702</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark study

Popis výsledku v původním jazyce

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 performanceof 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(

Název v anglickém jazyce

The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark study

Popis výsledku anglicky

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 performanceof 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(

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Svazek periodika

32

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

1217-1227

Kód UT WoS článku

000288871100002

EID výsledku v databázi Scopus

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