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

Authors: Majumdar, D.; Leszczynski, J.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 257-265(9)

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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.

Keywords: CATION-PI INTERACTION; DENSITY FUNCTIONAL THEORY (DFT); CPCM

Document Type: Research article

Affiliations: 1: Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA

Publication date: 2007-11-01