The nature of the noncovalent interactions between fullerene C60 and aromatic hydrocarbons

Publication date: Available online 4 November 2017 Source:Computational and Theoretical Chemistry Author(s): Yu Zhang, Weizhou Wang, Yi-Bo Wang To better understand the solubility of fullerenes in common aromatic organic solvents such as benzene, toluene, tetralin, 1,2,4-trimethylbenzene and 1-methylnaphthalene, the structures, energies and electronic properties of the complexes formed by fullerene C60 with benzene, toluene, tetralin, 1,2,4-trimethylbenzene and 1-methylnaphthalene, respectively, have been investigated by the density functional theory with long-range dispersion correction. It was found that the solubility of C60 in these solvents is generally proportional to the intermolecular force between solute molecule and solvent molecule. In order to further understand the nature of the noncovalent interactions between C60 and these aromatic hydrocarbons, interaction energy decomposition analyses were performed with the symmetry adapted perturbation theory. The results clearly show that the noncovalent interactions between C60 and the aromatic hydrocarbons are mainly dependent on both electrostatic and dispersion components, with dispersion playing the dominant role. The other important finding is that the nature of the noncovalent interactions between C60 and alkylbenzene or alkylnaphthalene is almost the same as the nature of the noncovalent interactions between C60 and benzene. Graphical abstract

Source: Computational and Theoretical Chemistry - November 4, 2017 Category: Chemistry Source Type: research