Unique cation–cyclohexane interactions in tri- and hexa-fluorocyclohexane multidecker complexes in the gas phase: a DFT study

Abstract

The formation of stable sandwich and multidecker complexes through electrostatic interaction in tri- and hexa-fluorocyclohexane has been analyzed in the light of density functional theory. Both tri- and hexa-fluorocyclohexane are observed to form multidecker complexes and their corresponding interaction energies are quite remarkable. The covalent bond lengths in both the tri- and hexa-fluorocyclohexane molecules do not get affected upon complexation. The complexation is observed to be dependent on individual bond moment rather than the overall dipole moment of tri- or hexa-fluorocyclohexane. The gas phase BSSE corrected interaction energy increases with the size of the complexes (upto n = 3; where n is the number of cyclohexane unit); however, higher multidecker complexes with n = 4 possess smaller interaction energy. Variation of functional or basis set has minimal impact on the interaction energy calculations. Reactivity parameters viz. energy of HOMO, global hardness and electrophilicity are analyzed. Results reveal that the complexes formed possess substantial chemical stability.