| Abstract
| - NMR chemical shifts have been experimentally measured and theoretically estimated for all thecarbon atoms of (1R,3S,4S,8S)-p-menthane-3,9-diol in chloroform solution. Theoretical estimationswere performed using a combination of molecular dynamics simulations and quantum mechanicalcalculations. Molecular dynamics simulations were used to obtain the most populated conformationsof the (1R,3S:4S,8S)-p-menthane-3,9-diol as well as the distribution of the solvent molecules aroundit. Quantum mechanical calculations of NMR chemical shifts were performed on the most relevantconformations employing the GIAO-DFT formalism. A special emphasis was put in evaluating theeffects of the surrounding solvent molecules. For this purpose, supermolecule calculations wereperformed on complexes constituted by the solute and n chloroform molecules, where n rangesfrom 3 to 16. An excellent agreement with experimental data has been obtained following thiscomputational strategy.
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