Document Detail


The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study.
MedLine Citation:
PMID:  21425279     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
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. The second-order algebraic diagrammatic construction [ADC(2)] method served as reference approach for comparison to a selected set of density functionals used within the time-dependent density functional theory (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 S(6) for the AT and as S(4) 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. TD-DFT/M06-2X calculations in solution (heptane, isoquinoline, and water) using the polarizable continuum model show a stabilization of the CT state and an increase in CT character with increasing polarity of the solvent. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011.
Authors:
Adélia J A Aquino; Dana Nachtigallova; Pavel Hobza; Donald G Truhlar; Christof Hättig; Hans Lischka
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Publication Detail:
Type:  Journal Article     Date:  2010-11-29
Journal Detail:
Title:  Journal of computational chemistry     Volume:  32     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2011 May 
Date Detail:
Created Date:  2011-03-22     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  1217-27     Citation Subset:  IM    
Copyright Information:
Copyright © 2010 Wiley Periodicals, Inc.
Affiliation:
Institute for Theoretical Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria; Institute of Soil Research, University of Natural Resources and Life Sciences Vienna, Peter-Jordan-Straße 82, A-1190 Vienna, Austria. adelia.aquino@univie.ac.at.
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