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Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopyDownload
This represents a proof-of-concept study of the appropriateness of vibrational and NMR spectroscopy for predicting the molecular structure of large molecules on the basis of a library of small molecules. Density Functional Theory (DFT) B3LYP/6-311G was used generate all spectra. 20 model...