Pi-pi stacking tackled with density functional theory
| Autor: | Tushar van der Wijst, F. Matthias Bickelhaupt, Célia Fonseca Guerra, Marcel Swart |
|---|---|
| Přispěvatelé: | Theoretical Chemistry |
| Rok vydání: | 2007 |
| Předmět: |
Models
Molecular Hydrogen bonding Pyridines Stacking Ab initio 010402 general chemistry 01 natural sciences Molecular physics Catalysis Inorganic Chemistry Computational chemistry 0103 physical sciences SDG 7 - Affordable and Clean Energy π-π stacking interactions Physical and Theoretical Chemistry Base Pairing Original Paper 010304 chemical physics Molecular Structure Chemistry Organic Chemistry DNA structure Benzene Function (mathematics) DNA Electrostatics 0104 chemical sciences Computer Science Applications Computational Theory and Mathematics Models Chemical DNA stability Line (geometry) Potential energy surface Density functional theory Local-density approximation Dimerization |
| Zdroj: | Journal of Molecular Modeling Journal of Molecular Modeling, 13(12), 1245-57. Springer Verlag Swart, M, van der Wijst, T, Fonseca Guerra, C & Bickelhaupt, F M 2007, ' Pi-pi stacking tackled with density functional theory ', Journal of Molecular Modeling, vol. 13, no. 12, pp. 1245-57 . https://doi.org/10.1007/s00894-007-0239-y |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-007-0239-y |
| Popis: | Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing π-π interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson–Crick pairs. Our main purpose is to find a robust and computationally efficient density functional to be used specifically and only for describing π-π stacking interactions in DNA and other biological molecules in the framework of our recently developed QM/QM approach "QUILD". In line with previous studies, most standard density functionals recover, at best, only part of the favorable stacking interactions. An exception is the new KT1 functional, which correctly yields bound π-stacked structures. Surprisingly, a similarly good performance is achieved with the computationally very robust and efficient local density approximation (LDA). Furthermore, we show that classical electrostatic interactions determine the shape and depth of the π-π stacking potential energy surface. Figure Additivity approximation for the π-π interaction between two stacked Watson–Crick base pairs in terms of pairwise interactions between individual bases Electronic supplementary material The online version of this article (doi:10.1007/s00894-007-0239-y) contains supplementary material, which is available to authorized users. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink