π-π stacking tackled with density functional theory

π-π stacking tackled with density functional theory

Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing pi-pi 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 us...

Theoretical study of the effects of substituent and quadrupole moment on π-π stacking interactions with coronene

Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). ...

Heteroaromatic π-Stacking Energy Landscapes

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactio...

η → π + π − π 0 γ in Chiral Perturbation Theory

π+π− Atom in Chiral Perturbation Theory

Hadronic π+π− atom is studied in the relativistic perturbative approach based on the Bethe-Salpeter equation. The general expression for the atom lifetime is derived. Lowest-order corrections to the relativistic Deser-type formula for the atom lifetime are evaluated within the Chiral Perturbation Theory. PACS number(s): 11.10.St, 12.39.Fe, 13.40.Dk, 13.40.Ks, 13.75.Lb Typeset using REVTEX