Quantum mechanics and molecular dynamics studies on the C center dot center dot center dot H interaction between small fullerenes (C-36 and C-24) and [M(H2O)(6)](2+) (M = Ca2+, Zn2+) cations

摘要

The nature of C center dot center dot center dot H interactions between the C atoms of C-36(D-6h) and C-24(D-6) as pi-systems with H atoms of [M(H2O)(6)](2+) (M = Ca2+, Zn2+) cations in the {pi-system center dot center dot center dot center dot center dot center dot[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 pi-systems and cations studied here belong to {C-36 center dot center dot center dot center dot center dot center dot[zn(H2O)(6)](2+)} and (C-24 center dot center dot center dot center dot center dot center dot[Ca(H2O)(6)](2+)} complexes, respectively. Also in order to understand the nature of C center dot center dot center dot 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 center dot center dot center dot H bonding in (C-36 center dot center dot center dot center dot center dot center dot[M(H2O)(6)](2+)} complexes are largely covalent. Atomistic molecular dynamics simulation has been also carried out to investigate the interaction of C-36 and C-24 (pi-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. (C) 2019 Elsevier B.V. All rights reserved.