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

doi:10.1007/BF00561345

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

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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 language	English
Pages (from-to)	483-487
Number of pages	5
Journal	Chemistry of Heterocyclic Compounds
Volume	16
Issue number	5
DOIs	https://doi.org/10.1007/BF00561345
State	Published - 1 May 1980
Externally published	Yes

ASJC Scopus subject areas

Organic Chemistry

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10.1007/BF00561345

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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.",

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T1 - Pyrroles from ketoximes and acetylene. 13. Study of some substituted pyrroles by13C NMR spectroscopy and calculations with the CNDO/2 approximation

AU - Sigalov, M. V.

AU - Shainyan, B. A.

AU - Kalabin, G. A.

AU - Mikhaleva, A. I.

AU - Trofimov, B. A.

PY - 1980/5/1

Y1 - 1980/5/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/34250259528

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DO - 10.1007/BF00561345

M3 - Article

AN - SCOPUS:34250259528

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JO - Chemistry of Heterocyclic Compounds

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IS - 5

ER -

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

Abstract

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