Abstract
The13C chemical shifts of six substituted pyrroles are compared with the calculated charges of the corresponding carbon atoms. The correlation is linear only when the charges of the immediate environment are taken into account. The sensitivity of the13C chemical shift to a change in the charge is increased substantially in 1-vinylpyrroles as compared with their NH analogs. The energetically favorable conformations of the 2-methyl-1-vinyl molecule were established by the CNDO/2 method.
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See [18] for communication 12.
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 627–631, May, 1980.
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Sigalov, M.V., Shainyan, B.A., Kalabin, G.A. et al. Pyrroles from ketoximes and acetylene. 13. Study of some substituted pyrroles by13C NMR spectroscopy and calculations with the CNDO/2 approximation. Chem Heterocycl Compd 16, 483–487 (1980). https://doi.org/10.1007/BF00561345
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DOI: https://doi.org/10.1007/BF00561345