Add time:07/16/2019         Source:sciencedirect.com

Force field and semi-empirical MO calculations are used to predict the behavior of dicarbonyl(η5-cyclopentadienyl) (η1-pyrrolyl)iron(II) (Fp-pyr, 1) under conditions commonly used to polymerize pyrrole. We also discuss similar calculations which were performed on a hypothetical tetramer. Details of chemical and electrochemical oxidations of 1 are presented, as well as thermal and spectroscopic analyses of the products. The product of the electrochemical oxidation does not appear to be electrically conducting, but those from the chemical polymerization have conductivities ranging from 5.2 × 10−5 to 2.5 × 10−1 S/cm.

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