Characterization and DFT calculation of poly(m-anisidine) synthesized with different dopant acids

• Published in: Journal of molecular structure Vol. 1201; p. 127182
• Main Authors: Veras, Tiago N., Carolino, Adriano S., Lima, Suzan X., Biondo, Matheus M., Santos, Nataly A., Campelo, Pedro H., Ruiz, Yurimiler L., Frota, Hidembergue O., Sanches, Edgar A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.02.2020
• Subjects: Counterion size; DFT calculation; Dopant acids; Le bail method; Poly(m-anisidine); DFT calculation; Counterion size; Poly(m-anisidine); Le bail method; Dopant acids
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2019.127182

Poly(m-anisidines) (PMA) were chemically synthesized using different dopant acids to obtain the polymers PMA/HCl, PMA/HNO3 and PMA/H2SO4. Structural, morphological, thermal and electrical properties of the as-synthesized polymers were investigated. In addition, the Density Functional Theory (DFT) was performed to support some experimental results. The semi crystalline X-ray Diffraction (XRD) patterns presented slightly peak displacements, influencing the lattice parameters specially along [010]. Solid spheres were observed in the Scanning Electron Microscopy (SEM) for all polymers; however, the use of larger counterion size resulted in smaller particle diameter. Band energy structure showed a charge transfer between polymer chains and counterions. High charge density was located around nitrogen and oxygen atoms from the counterions NO3−, and HSO4−, resulting in higher electrical conductivities for the polymers PMA/HNO3 and PMA/H2SO4. Finally, the electrical conductivity values obtained experimentally were in agreement with the results from DFT calculations, justifying the highest value of 3.62 × 10−7 S/cm for the polymer PMA/H2SO4. [Display omitted] •XRD patterns presented peak displacements due to the counterions size.•Counterions size influenced on the lattice parameters along [010].•All polymers were constituted of solid spheres.•Counterions size influenced on the particle diameter.•A charge transfer between polymer chains and counterions was verified.