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Title: 13C NMR and Fukui function analysis on C82 hydroxylated fullerene through density functional theory
Author: Mendez-Barrientos, C.I.
Flores-Moreno, R.
Munoz-Maciel, J.
Rodriguez-Zavala, J.G.
Issue Date: 2014
Abstract: Density functional theory calculations were performed on C82 hydroxylated fullerene. B3LYP and PBE0 functionals with 6-31G* basis set were utilised to get chemical shieldings, chemical shifts and the isotropic Fermi contact coupling on each atomic site. A relation between nuclear magnetic resonance (NMR) properties and reactivity of the molecule, obtained through the electronic Fukui function, was observed. Interestingly, the most stable configurations of OH groups adsorbed on C82 surface were obtained when the hydroxyl groups are adsorbed on deshielded (isotropically and anisotropically) sites. For open-shell systems, a relation between isotropic Fermi contact, spin density and average Fukui function was found, that is, sites with a great amount of Fukui function (analytical and the one obtained through finite difference) and spin density have the largest isotropic Fermi contact coupling data. With the adsorption of the first hydroxyl molecules, spin densities and Fukui functions show preferential sites to adsorb the following OH groups close to previously adsorbed. Additionally, theoretical spectra of chemical shifts of C82(OH)n (n = 1, 2, 3 and 4) were obtained and they were compared with experimental reports, getting a reasonable comparison. For example, regarding 13C NMR chemical shifts obtained in C82OH molecule, 80 ppm (B3LYP) and 79 ppm (PBE0) were calculated on hydroxylated carbon, which is in good agreement with experimental results in C60 fullerols. © 2014 Taylor & Francis.
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