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Updated: Aug 7, 2026

Electroactive Polymer Nanoparticles Exhibiting Photothermal Properties
Published on: January 8, 2016
Theoretical study of chloropyrroles as monomers for new conductive polymers
Abdollah Omrani1, Hassan Sabzyan
1Department of Chemistry, University of Mazandaran, Babolsar, P.O. Box 453, I. R. Iran.
Abstract:
Electronic, structural, electrochemical, and spectroscopic properties of all ground-state neutral and singly ionized chlorine-substituted pyrroles and hexa(3-chloropyrrole) oligomer are studied using the density functional theory B3LYP method with the 6-31G(d,p) basis set. The effects of the number and position of the substituents on the electrochemical properties of the pyrrole ring have been studied and analyzed both quantitatively and qualitatively. By using the optimized structures obtained for these molecules and their cations, IR and NMR spectra have been predicted. The results of this study, including spin and charge distributions, show that, among all of these compounds, 3-chloropyrrole has the most suitable conditions for electropolymerization.
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