3-Acetyl-2,5-dimethyl-1,4-diphenylpyrrole: Synthesis, X-ray structure, DFT, TDDFT studies and anti-corrosion activity

• Published in: Chemical Data Collections 2021-04, Vol.32, p.100662, Article 100662
• Main Authors: Louroubi, Abdelhadi, Hasnaoui, Ali, Ait Aicha, Youssef, Abdallah, Nayad, Idouhli, Rachid, Benyaich, Abdelaziz, Ait Ali, Mustapha, El Firdoussi, Larbi
• Format: Article
• Language: English
• Subjects: Anti-corrosion activity; DFT; Pyrrole; X-ray structure
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2021.100662

•Eco-friendly synthesis of 3-acetyl-2,5-dimethyl-1,4-diphenylpyrrole: X-ray structure, DFT and TDDFT studies.•UV-Visible spectrum was studied using TD-DFT/B3LYP/ 6-31 G(d,p) method.•FT-IR spectrum of product was compared with the scaled results.•The intramolecular interaction has been determined between the oxygen atom and the methyl group bounded to the pyrrole moiety.•Experimental 1H NMR and 13C NMR chemical shifts have been compared with the theoretical data. A single-crystal X-ray diffraction analysis of a pyrrole derivative namely 3-acetyl-2,5-dimethyl-1,4-diphenylpyrrole, that was synthesized by a multicomponent reaction, is described in this paper. The density functional theory (DFT) was performed using B3LYP functional with 6-31G(d, p) basis set for the determination of the molecular geometry and the electronic transitions of the studied compound. Moreover, calculations of the FT-IR vibrational frequencies, 1H and 13C NMR chemical shifts are in good agreement with the experimental values. Electrochemical tests were investigated by potentiodynamic polarization and AC impedance measurement to evaluate the anti-corrosion activity of the compound. [Display omitted]