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- 2Infrared Spectroscopy
- 1Density Functional Theory (DFT)
- 1Ill-defined hydrocarbons
- 1NMR Spectroscopy
Cellulose nanocrystals (CNC) are an emerging green nanomaterial with a unique property set that permits its use to enhance traditional materials in various ways. One of the main focuses has been to impart the incredible mechanical stiffness of these nano particles into conventional thermoplastic...
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...