Pyrroles from ketoximes and acetylene. 13. Study of some substituted pyrroles by13C NMR spectroscopy and calculations with the CNDO/2 approximation

M. V. Sigalov, B. A. Shainyan, G. A. Kalabin, A. I. Mikhaleva, B. A. Trofimov

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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.

Original languageEnglish
Pages (from-to)483-487
Number of pages5
JournalChemistry of Heterocyclic Compounds
Volume16
Issue number5
DOIs
StatePublished - 1 May 1980
Externally publishedYes

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