LAUSR

Abstract The nature of C...H interactions between the C atoms of C36(D6h) and C24(D6) as π-systems with H atoms of [M(H2O)6]2+ (M = Ca2+, Zn2+) cations in the {π-system...…[M(H2O)6]2+} complexes were characterized using density functional theory (DFT) calculations. In this regard, the values of interaction energies of these complexes were calculated and corrected for the basis set superposition error (BSSE). The obtained results showed that the largest and the smallest values of interaction energies between π-systems and cations studied here belong to {C36...…[Zn(H2O)6]2+} and {C24...…[Ca(H2O)6]2+} complexes, respectively. Also in order to understand the nature of C...H interactions in these complexes, the Bader's theory of atoms in molecules (AIM), natural bond orbital (NBO), density of states (DOS) and energy decomposition analysis (EDA) based on the ETS-NOCV have been used. The data showed that the nature of the C...H bonding in {C36...…[M(H2O)6]2+} complexes are largely covalent. Atomistic molecular dynamics simulation has been also carried out to investigate the interaction of C36 and C24 (π-systems) with the above hydrated ions. Radial distribution functions (RDFs) and interaction energies are calculated to decipher the solvation of fullerene and hydrated ion and the extent of the stability of complex between hydrated ions and fullerene molecule in the water environment.