Differential stabilization of adenine quartets by anions and cations.
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.
van der Wijst
Tushar
T
Fakultät Chemie, Technische Universität Dortmund, Otto-Hahn-Strasse 6, 44221, Dortmund, Germany.
Lippert
Bernhard
B
Swart
Marcel
M
Guerra
Célia Fonseca
CF
Bickelhaupt
F Matthias
FM
D000225:Adenine / Q000737:chemistry*; D000838:Anions / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory
D000838:Anions; D002412:Cations; D000225:Adenine