Synthesis and electrochemical characterization of a new benzodioxocine-fused poly(N-methylpyrrole) derivative: a joint experimental and DFT study

摘要: In this study, our findings from experimental studies were presented on the synthesis of a new electropolymerizable monomer, 2-methyl-5,10-dihydro-2H-benzo[6,7][1,4]dioxocino[2,3-c]pyrrole (XyPMe), regarding cyclization reaction diethyl N-methyl-3,4-dihydroxypyrrole-2,5-dicarboxylate and 1,2-bis(bromomethyl)benzene with concomitant hydrolysis decarboxylation reactions. The critical step in synthetic pathway was to determine optimal temperature utilizing TGA analysis, which decreases situ polymerization side-product formation significantly. Following preparation target electropolymerization then conducted, optoelectronic properties investigated detail. order better illuminate effects N-alkylation heterocyclic ring system polymer backbones, we have included theoretically studied electronic two monomers already synthesized laboratory, possessing butyl group pyrrole (XyPBu) thiophene scaffold its structure (XyT), their corresponding oligomers (n = 2 11, n indicates consecutive unit number). This combined theoretical research provides for advanced conjugated systems predictable structural be established.