A DFT study of vibrational frequencies and13C NMR chemical shifts of model cellulosic fragments as a function of size
โ Scribed by Watts, Heath D.; Mohamed, Mohamed Naseer Ali; Kubicki, James D.
- Book ID
- 121566880
- Publisher
- Springer
- Year
- 2013
- Tongue
- English
- Weight
- 948 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0969-0239
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๐ SIMILAR VOLUMES
## Abstract GIAO/HF and DFT methods were utilized to predict the ^13^C chemical shifts of substituted ketenimines. GIAO HF/6โ311+G(2d,p) and B3LYP/6โ311+G(2d,p) methods were applied on the optimized B3LYP/6โ31G(d) geometries and ^13^C chemical shifts of C~ฮฑ~ and C~ฮฒ~ of substituted ketenimines were
A series of crystalline oligomers from โฃ-D-cellobiose octaacetate through โฃ-D-cellohexaose eicosaacetate were prepared by homogeneous acetylation of the corresponding cellooligosaccharides and characterized by cross-polarization and magic angle sample spinning (CPMAS) carbon-13 nuclear magnetic reso