Synthesis, structural characterization, theoretical studies and corrosion inhibition of a new pyrrole derivative:1-(1-benzyl-4-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

Add time:07/12/2019    Source:sciencedirect.com

A new penta-substitued pyrrole derivative 1-(1-benzyl-4-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanonewas synthesized in one pot four-component coupling reaction catalyzed by natural hydroxyapatite (Ca5(PO4)3OH). The structure of the title compound was studied using diverse spectroscopic techniques such as 1H and 13C NMR and FT-IR and confirmedby single-crystal X-ray diffraction. Computation studies using density functional theory (DFT) method at B3LYP/6-311 + G(d,p) in gas phase and polarizable continuum model have been performed to predict the spectral and geometrical data of the compound. Good correlations, higher than 99%, were found between the experimental and predicted spectroscopic data. Furthermore, the closest contacts between active atoms of the compound were obtained through Hirshfeld surface analysis along with the electrostatic potential surfaces (EPS) investigations. The electrochemical study showed a good inhibition efficiency of this compound on the steel S300 surface by blocking the active sites.

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