title: Differential stabilization of adenine quartets by anions and cations.
abstract: We have investigated the structures and stabilities of four different adenine quartets with alkali and halide ions in the gas phase and in water, using dispersion-corrected density functional theory at the BLYP-D/TZ2P level. First, we examine the empty quartets and how they interact with alkali cations and halide anions with formation of adenine quartet-ion complexes. Second, we examine the interaction in a stack, in which a planar adenine quartet interacts with a cation or anion in the periphery as well as in the center of the quartet. Interestingly, for the latter situation, we find that both cations and anions can stabilize a planar adenine quartet in a stack.
authors: Fakultät Chemie, Technische Universität Dortmund, Otto-Hahn-Strasse 6, 44221, Dortmund, Germany.
authors: Tushar
authors: T
authors: van der Wijst
authors: Bernhard
authors: B
authors: Lippert
authors: Marcel
authors: M
authors: Swart
authors: Célia Fonseca
authors: CF
authors: Guerra
authors: F Matthias
authors: FM
authors: Bickelhaupt
mesh_terms: D000225:Adenine / Q000737:chemistry*; D000838:Anions / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory
chemical_list: D000838:Anions; D002412:Cations; D000225:Adenine