Theoretical study of chloropyrroles as monomers for new conductive polymers.

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… (More)

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