Theoretical study of the influence of monomer excess on the structure and properties of polyaniline oligomers.

摘要: Polyaniline is among the most intensely investigated polymers because of its exceptional properties affording current and potential applications. The structure energy spectra isolated oligomers infinite chains in different oxidation states degrees protonation have been discussed at length from experimental theoretical perspectives. reaction environment effect, however, has received less attention and, particularly, influence monomer excess completely neglected studies. Experimental measurements show that residual aniline always detected emeraldine samples obtained low pH. Upon addition oxidant to PANI samples, post-polymerization due presence monomers occurs. This an indication formation aniline-PANI complexes medium. should affect chain arrangement optical/conducting characteristics. Therefore, model clusters with neutral or singly protonated tetramers explicit water medium periodic boundary conditions are addressed this paper using a Monte Carlo/AMBER96/AM1 computational protocol simulate absorption spectra. impact on structure, characteristics, UV/vis polymer discussed.