Topological incremental scheme for calculating13C NMR chemical shifts in polysubstituted benzenes with substituents of one kind
β Scribed by V. I. Dostovalova; L. A. Fedorov
- Book ID
- 104935047
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1991
- Tongue
- English
- Weight
- 731 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
## Abstract ^13^C NMR spectra of a large number of polyalkylated benzenes with branched and linear aliphatic chains have been studied. This resulted in the development of a general procedure that can be used for the calculation of the aromatic chemical shifts in any polyalkylated benzene.
## Abstract The aromatic ^1^H NMR shifts of __ortho__βdisubstituted benzenes were used to derive 285 pairβinduced chemical shifts (pairwise corrections) for vicinal pairs of the substituent set (F, Cl, Br, I, NH~2~, NHCOMe, NO~2~, OH, OMe, Me, CHO, COMe, CN, Ph). Using these parameters and a simple