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Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy
DownloadFall 2009
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...
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Spring 2022
Enhancing our understanding of the local structure and dynamics for different components within a biological system is key to unraveling their overall function. Nuclear magnetic resonance (NMR) spectroscopy has become an unparalleled technique for exploring both the structure and dynamics within...