Experimental and theoretical investigation of epoxide quebrachitol derivatives through spectroscopic analysis

摘要

Two synthetic epoxide derivatives, important intermediates in organic synthesis, were obtained from l-quebrachitol, and their conformations were proposed based on spectroscopic analysis. Density functional theory (DFT) calculations of infrared and NMR spectra were shown to be reliable enough for organic chemistry applications. The observed structures were determined with the aid of the DFT spectroscopic data, stressing the relevance and utility of combined experimental/theoretical studies and also the usefulness of the ~(13)C NMR B3LYP/6-31G(d,p) calculations.