Accurate Calculation of Chemical Shifts in Highly Dynamic H-2@C-60 through an Integrated Quantum Mechanics/Molecular Dynamics Scheme

作者：Jimenez Oses Gonzalo^*; Garcia Jose I; Corzana Francisco; Elguero Jose

来源：Organic Letters, 2011, 13(10): 2528-2531.

DOI：10.1021/ol2004116

A new protocol combining classical MD simulations and DFT calculations is presented to accurately estimate the H-1 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 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.

• 出版日期2011-5-20