Hybrid density functional theory for pi-stacking interactions application to benzenes, pyridines, and DNA bases

Hybrid density functional theory for pi-stacking interactions : application to benzenes, pyridines, and DNA bases

The suitability of a hybrid density functional to qualitatively reproduce geometric and energetic details of parallel pi-stacked aromatic complexes is presented. The hybrid functional includes an ad hoc mixture of half the exact (HF) exchange with half of the uniform electron gas exchange, plus Lee,...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 4 vom: 15. März, Seite 491-504
1. Verfasser: Waller, Mark P (VerfasserIn)
Weitere Verfasser: Robertazzi, Arturo, Platts, James A, Hibbs, David E, Williams, Peter A
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Benzene Derivatives Heterocyclic Compounds Purines Pyridines Pyrimidines