Detalle de: Accurate Calculation of Chemical Shifts in Highly Dynamic H 2 @C 60 through an Integrated Quantum Mechanics/Molecular Dynamics Scheme
| Title | Accurate Calculation of Chemical Shifts in Highly Dynamic H 2 @C 60 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. |
| Apa Reference | Jiménez-Osés, G., García, J.I., Corzana, F. & Elguero, J. (2011). Accurate Calculation of Chemical Shifts in Highly Dynamic H 2 @C 60 through an Integrated Quantum Mechanics/Molecular Dynamics Scheme. Organic Letters, 13(10), 2528-2531. 10.1021/ol2004116 |
| Doi | 10.1021/ol2004116 |
| Publication Date | 25 Apr 2011 |
| Publication Type | Article |
| Researcher | Gonzalo Jiménez-Osés |
| Ontology | Computational models and simulations, Biomolecular simulation |
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| Tools |