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Accurate Calculation of Chemical Shifts in Highly Dynamic H2@C60 through an Integrated Quantum Mechanics/Molecular Dynamics Scheme

AuthorsJiménez-Osés, Gonzalo ; García, José I. ; Corzana, Francisco; Elguero, José
Issue Date2011
PublisherAmerican Chemical Society
CitationOrganic Letters 13(10): 2528-2531 (2011)
AbstractA new protocol combining classical MD simulations and DFT calculations is presented to accurately estimate the 1H 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 C60 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.
Identifiersdoi: 10.1021/OL2004116
issn: 1523-7060
e-issn: 1523-7052
Appears in Collections:(ISQCH) Artículos
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