13C NMR chemical shifts of benzophenone azine as a benchmark for configurational assignment of azines with aromatic substituents
β Scribed by Afonin, A. V.; Ushakov, I. A.; Pavlov, D. V.; Levanova, E. P.; Levkovskaya, G. G.
- Book ID
- 120083558
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 231 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1573-9171
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## Abstract ^1^H and ^13^C NMR chemical shift calculations using the density functional theoryβgauge including/invariant atomic orbitals (DFTβGIAO) approximation at the B3LYP/6β311G++(d,p) level of theory have been used to assign both natural diastereoisomers of 6Ξ²βhydroxyhyoscyamine. The theoretic
The relationships between 13 C NMR chemical shifts of aromatic carbons and the inter-ring torsion angles (Γ) of two phenyl rings in biphenyl and its substituted derivatives were systematically examined. The chemical shifts of C1, C2 and C6 carbons (Ο C1 , Ο C2 and Ο C6 ) of the biphenyl group in the