Quantum-chemical investigation of the protonated forms of 2-(2-furyl)pyrrole

A. B. Trofimov, B. A. Trofimov, N. M. Vitkovskaya, M. V. Sigalov

Research output: Contribution to journalArticlepeer-review

Abstract

The electron and conformational structures, as well as the internal rotation, of 2-(2-furyl)pyrrole and its α-protonated forms were studied by the MNDO method with complete optimization of the geometry. In conformity with the experiments (PMR), the two delocalized cations with a cis orientation of the heteroatoms that are formed as a result of protonation of the pyrrole or furan ring have the greatest and virtually equal stabilities (δH=738.7 and 740.6 kJ/mole).

Original languageEnglish
Pages (from-to)583-590
Number of pages8
JournalChemistry of Heterocyclic Compounds
Volume27
Issue number6
DOIs
StatePublished - 1 Jun 1991
Externally publishedYes

ASJC Scopus subject areas

  • Organic Chemistry

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