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By using quantum mechanical DFT calculations, the most probable structures of free benzo-18-crown-6 ligand (abbrev. L) and the cationic complex species CsL +  and CsL 2  +  were derived. In the CsL +  and CsL 2  +  complexes, the “central” cation Cs +  is bound by strong bond interactions to the corresponding ethereal oxygen atoms of the parent crown ligand L. The interaction energies of the CsL +  and CsL 2  +  complex species were found to be -272.5 and -385.0kJ/mol, respectively, confirming the formations of the considered complexes.

DFT Study on the Complexation of Cs + with Benzo-18-crown-6