Ontology highlight
ABSTRACT:
SUBMITTER: Huber RG
PROVIDER: S-EPMC4037317 | biostudies-literature | 2014 May
REPOSITORIES: biostudies-literature
Huber Roland G RG Margreiter Michael A MA Fuchs Julian E JE von Grafenstein Susanne S Tautermann Christofer S CS Liedl Klaus R KR Fox Thomas T
Journal of chemical information and modeling 20140509 5
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 interactions. We identify geometric preferences and minimum interaction energies for a set of 13 5- and 6-membere ...[more]