title: Accurate calculation of chemical shifts in highly dynamic H2@C60 through an integrated quantum mechanics/molecular dynamics scheme.
abstract: A new protocol combining classical MD simulations and DFT calculations is presented to accurately estimate the (1)H NMR chemical shifts of highly mobile guest-host systems and their thermal dependence. This strategy has been successfully applied for the hydrogen molecule trapped into C(60) fullerene, an unresolved and challenging prototypical case for which experimental values have never been reproduced. The dependence of the final values on the theoretical method and their implications to avoid over interpretation of the obtained results are carefully described.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States. gjimenez@chem.ucla.edu
authors.forename: Gonzalo
authors.initials: G
authors.lastname: Jiménez-Osés
authors.forename: José I
authors.initials: JI
authors.lastname: García
authors.forename: Francisco
authors.initials: F
authors.lastname: Corzana
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation
chemical_list: D037741:Fullerenes; C069837:fullerene C60