A computational study on AIM and NBO analyses of Cation-π interactions

Cation–π complexes between the Be2+ cation and different π-systems such as parasubstituted(H, F, and NH2) benzene derivatives have been investigated by UB3LYP method using6-311++G** basis set in the gas phase and the water solution. The Be2+ ion has shown cation–πinteraction with the aromatic motifs. The natural bond orbital (NBO) analysis and the Bader’squantum theory of atoms in molecules (AIMs) are also used to elucidate the interactioncharacteristics of the investigated complexes. The HOMA, FLU, and FLUπ indices as wellestablishedaromaticity indicators have been examined. The MEP is given the visual representationof the chemically active sites and comparative reactivity of atoms.

Keywords:

Cation–π interaction energy , aromaticity indices , MEP , AIM , NBO