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- W2022851765 abstract "Correlations between experimental and calculated 13 C chemical shifts were performed with the series of all menthol diastereomers. In this way it could be shown that identification problems with newly isolated natural products can be solved. Starting from simulated, low energy conformers of menthol, neomenthol, isomenthol, and neoisomenthol the 13 C chemical shifts were obtained using DFT calculations [functional: B3LYP, basis set: 6-31G(d,p)]. Due to differences in chemical shifts, the prochiral methyl groups of the isopropyl substituent of menthol could be differentiated using the correlations between experimental and calculated values. A conformational scan of the dihedral angle of the isopropyl group allowed the determination of the dominating rotamers of menthol (+68.4°) and neomenthol (+172.5°) using 13 C chemical shifts. The results were supported by energy calculations, 1 J CH and 3 J HH measurements. The correlations and 3 J HH measurements for isomenthol indicate conformational averaging impeding the determination of the isopropyl group rotamer. For neoisomenthol, MD simulations showed two chair conformations. However, in contrast to calculated energies and correlations between theoretical and experimental 13 C chemical shifts, the measured 3 J H3H2 coupling of 6.3 Hz indicates an equally populated equilibrium of both conformers." @default.
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- W2022851765 date "2008-01-01" @default.
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- W2022851765 title "Conformational analysis of menthol diastereomers by NMR and DFT computation" @default.
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- W2022851765 doi "https://doi.org/10.1016/j.molstruc.2007.02.029" @default.
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