On the chemical behavior of C₆₀ hosting H₂O and other isoelectronic neutral molecules

The density functional theory (DFT) was used to investigate the chemical behavior of C₆₀ hosting neutral guest molecules (NGM). The deformed atoms in molecules (DAM) allowed identifying the regions of electron density depletion and accumulation. The studied NGM are CH₄, NH₃, H₂O, and HF. Based on dipole moment and polarizabilities analyses it is predicted that the NGM@C₆₀ should be more soluble in polar solvents than C₆₀. The deformations on the surface electron density of the fullerenes explain this finding, which might be relevant for further applications of these systems. It was found that the intrinsic reactivity of studied NGM@C₆₀ is only moderately higher than that of C₆₀. This trend is supported by the global reactivity indexes and the frontier orbitals analyses. The free radical scavenging activity of the studied systems, via single electron transfer, was found to be strongly dependent on the chemical nature of the reacting free radical. The presence of the studied NGM inside the C₆₀ influences only to some extent the reactivity of C₆₀ toward free radicals. The distortion of the electron density on the C₆₀ cage, caused by the NGM, is directly related to the electron withdrawing capacity of the later. Chemical behavior of C₆₀ hosting H₂O and other isoelectronic neutral molecules[Figure not available: see fulltext.]