Theoretical Modeling of Cation-π interactions in Various Environments: Case Study Using Benzene…Ammonium and Benzene…Tetramethyl- Ammonium Ion Interactions as Model Systems

Abstract

State of the art theoretical calculations have been carried out to understand cation-π interactions in different environments. Benzene…ammonium (C6H6…NH4+) and benzene…tetramethylammonium (C6H6…N(CH3)4+) complexes are used as model systems and cation-π interactions in these complexes has been evaluated for their gas phase, partially hydrated and fully solvated (using continuum model) structures. The extent of utility of these model calculations has been discussed in the context of different biological environments.