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The Electronic Absorption Spectra of Some N-Substituted PyrrolesMolecular Orbital Calculations

Volume 36, Number 3 (June 1982) Page 297-301

Abu-Eittah, R.; Hilal, R.; El-Shall, M.S.


The electronic absorption spectra of N-phenylpyrrole and some of its parasubstituted derivatives have been investigated in polar and nonpolar solvents. Such an investigation could predict the extent of resonance interaction between the pyrryl and phenyl moieties of the composite molecule. The direction and polarization of the electronic transitions were predicted. Molecular orbital calculations using the SCF-CI procedures were performed on N-phenylpyrrole and some of its p-substituted derivatives. The state functions and energies were computed. The weight of each configuration was evidence for the direction of the electronic transition. The correspondence between the theoretical and experimental results is satisfactory.