Effect of Uniform External Electric Field on Cation- Interactions: A Computational Investigation

Abstract

Computational investigations were carried out to study the effect of oriented external electric field (OEEF) on the nature of benzene-cation interactions. Density functional (B3LYP, M062X) as well as ab initio (MP2) methods were used to optimize the complexes between benzene and cations i.e., Li+, Na+, K+, Be2+, Mg2+ and Ca2+ subjected to C6 axis over the ring. This work is based on the investigation of the effect of OEEF on the cation-  interactions exhibited between benzene and various chosen alkali and alkaline earth metal cations. The cation-  interactions in the chosen systems were analysed via various parameters such as variations in interaction energies, dipole moment and the distance of the cation from the centroid of the benzene ring. These factors highlighted the role of suitable direction of OEEF strength in enhancing the operating interactions and its various possible applications. Extent of OEEF strengths on the chemistry of cation-π interactions was analysed for various systems. The various studied parameters have been found to pointing out to the presence of ‘periodic trends’, signifying the impact of the charges, polarizability, nuclear forces of attraction on the nature of these interactions.