13C NMR Chemical Shift Calculations for Some Substituted Pyridines: A Comparative Consideration
โ Scribed by Thomas, S.; Bruhl, I.; Heilmann, D.; Kleinpeter, E.
- Book ID
- 125999382
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 150 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0095-2338
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๐ SIMILAR VOLUMES
Complete 13C NMR chemical shift assignments are reported for 32 cyclic and one acyclic 1.3-diketones, either unsubstituted or having one or two substituents at the 2-position. The first two classes exist exclusively in the enol form in (CD,),SO and as mixed tautomers in CDCI,.
13C NMR chemical shift assignments have been made for a series of 1-substituted carbazoles, 8-substituted 1.2,3,4-tetrahydrocarbazoles, 1 -substituted benzo[a]carbazoles and 6-substituted dibenzo-[c,g]carbazoles. Single examples were examined of other classes of substituted carbazoles: 3-butylcarbaz
The complete assignment of the 1H and 13C NMR spectra of eight thienyl-substituted chromenes was achieved by the concerted application of homonuclear (gs-COSY), 1H-detected heteronuclear one-bond (gs-HMQC) and long-range (gs-HMBC) gradientselected correlation experiments.
Two relauvely simple basis XLS reproduce '"C chemical shirls in small mokules and simple lirst-row hydrides LO an UIXUKI~ comparable IO or bclrer than previous more exlcnsive bases\_ The bases are esse~~tielly u-iple-zela valence sets with one set of d polariza~on functions on heavy atoms and double