## Abstract GIAO/HF and DFT methods were utilized to predict the ^13^C chemical shifts of substituted ketenimines. GIAO HF/6–311+G(2d,p) and B3LYP/6–311+G(2d,p) methods were applied on the optimized B3LYP/6–31G(d) geometries and ^13^C chemical shifts of C~α~ and C~β~ of substituted ketenimines were
✦ LIBER ✦
13C chemical shifts of polyacetylene chains with charged conformational defects: A GIAO–DFT study
✍ Scribed by G. Colherinhas; T.L. Fonseca; M.A. Castro
- Book ID
- 108109328
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 473 KB
- Volume
- 503
- Category
- Article
- ISSN
- 0009-2614
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