Topological scheme for empirical estimation of13C NMR chemical shifts in polybromoalkanes
β Scribed by V. I. Dostavalova; T. T. Vasil'eva; F. K. Velichko
- Book ID
- 112444146
- Publisher
- Springer
- Year
- 1988
- Tongue
- English
- Weight
- 596 KB
- Volume
- 37
- Category
- Article
- ISSN
- 1573-9171
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## Abstract An equation correlating ^13^C NMR chemical shifts and the global van der Waals energy of the carbon atoms (rms deviation Ξ΄ β€ 2.6 ppm) in aliphatic hydrocarbons, alcohols and chlorinated derivatives was derived. Molecular mechanics calculations have been used to determine the global van
## Abstract The ^13^C NMR spectra of triangulanes, the unique class of hydrocarbons constructed from spiroannulated cyclopropanes, were analysed, and correlations were revealed between their structures and ^13^C chemical shifts. The procedure for the configurational assignment in triangulanes based
## Abstract The ^13^C NMR chemical shifts of the Ξ±, Ξ², Ξ³ and Ξ΄ carbons of aliphatic fluorides, chlorides, bromides and iodides can be reproduced by a fourβparameter equation; the charge __Q__ on the carbon atom, the number of hydrogen atoms three bonds away, __N__~3H~, the interactions of the polar