Design, Synthesis of E-N-substituted-dichlorobenzylidene-2-(pyrrolidin-1-yl)ethanamine Schiff bases derivative and their DFT studies

Abstract

Abstract Three Schiff bases were synthesized with ethanamine through the reaction of various benzaldehydes. The characterization of these compounds was carried out using IR spectroscopy, molecular measurements, thin-layer chromatography, melting point determination, and other physical attributes. IR spectra show the frequency of stretching from 1619 to 1626 cm−1 for imino groups (C=N) that are typical of Schiff bases. The spectral findings obtained were confirmed by molecular observations using the density functional theory (DFT) based on B3LYP/6-31G (d, p) and were carried out prior to experimental work. In order to approximate the relative stability and reactivity of synthesized compounds 1-3, global descriptors of DFT chemical reactivity were measured and used. Furthermore, compounds 1-3, MEP maps, and orbitals of the molecular frontier were carried out and the results obtained were consistent with the electronic properties. DFT measurements indicate a strong correlation with Schiff bases derived from chemical reactivity descriptors.