Quantum-chemical investigation of the protonated forms of 2-(2-furyl)pyrrole Academic Article uri icon


  • 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).

publication date

  • January 1, 1991