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Interactions between cations and aromatic molecules are common in biomolecular systems such as proteins and receptor-ligand complexes. Extensive experimental and theoretical investigations revealed its important role in biological processes such as molecular recognition, drug action, and protein folding. In previous theoretical investigations of cation···π interactions, many efforts had been devoted to their characteristics in the gas phase, though less attention has been paid to such interactions in aqueous environment, being mostly focused on the whole effect of water solution as a medium on the cation···π interactions. Hence, it is important studying the influence of individual water molecules on the interaction as the cation···π complex is sequentially hydrated. The methylammonium-phenol cation···π complex was selected as a model system to explore how water molecules affect the cation···π interaction. Water molecules were introduced into the methylammonium-phenol complex one by one to mimic the process of water molecules binding to a cation···π complex. The purposes of this study are first to study the geometrical characteristic of cation···π complexes with different numbers of water molecules and second to investigate how the binding of water molecules to an existing cation···π complex affects the cation···π interaction.

Computational Study on the effect of microhydration on amonium···phenol and methylammonium···phenol complexes