Synthesis, experimental and theoretical characterization of a new copolymer bearing pyrrole and anthracene units

• Published in: Journal of photochemistry and photobiology. A, Chemistry. Chemistry., 2022-11, Vol.432, p.114056, Article 114056
• Main Authors: Kacimi, R., Chemek, M., Bouchikhi, A., Lgaz, Hassane, Azaid, A., Raftani, M., Naciri Bennani, M., Lee, Han-seung, Alimi, K., Bejjit, L., Bouachrine, M.
• Format: Article
• Language: English
• Subjects: DFT; Oxidative synthesis; Pyrrole/Anthracene; Spectroscopic properties
• ISSN: 1010-6030; 1873-2666
• DOI: 10.1016/j.jphotochem.2022.114056

[Display omitted] •New pyrrole and anthracene-based copolymer is synthesized by oxidative polymerization.•The prepared material exhibits an ordered phase of low crystalline.•The experimental optical band gap is found to be 2.76 eV while DFT calculated is 3.37 eV.•DFT calculations are performed to characterize geometry and electronic properties of the synthesized material. The present work represents an experimental and theoretical investigation of a new copolymer having Anthracene and Pyrrole units named poly [anthracene-polypyrrole] and noted poly[ANT-PPy]. The synthesized material was obtained by oxidative polymerization of anthracene and pyrrole monomers using the ferric chloride (FeCl3) as an oxidant agent. Prepared material was experimentally characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscope (SEM), and thermogravimetric analysis measurements (ATD/TGA). The FTIR analysis confirmed the formation of a new backbone incorporating a unit of pyrrole associated to anthracene group. The XRD and SEM analyses showed that the poly[ANT-PPy] material exhibited an ordered phase of low crystalline. Based on optical absorption analysis, the obtained material absorbs essentially in the UV part with a shoulder absorption band in the visible part centered at 410 nm. Thermal analysis (ATD/TGA) showed that the obtained material had excellent thermal properties compared to that of unmodified one. Besides, electronic and structural properties of synthesized copolymer were examined through a computational approach using Density Functional Theory (DFT) method. The experimental optical band gap was found to be 2.76 eV while theoretically calculated value was 3.37 eV. The synthesized material showed promising properties that would favorite future exploration and applications.