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The structure of synthesized compounds has been established on the basis of their spectral (FT-IR, 1H&13C NMR and Mass) data. The purity of the compounds was confirmed by TLC. The compounds 1-3 were evaluated for their in vitro activity against several microbes. Compound 1-3 exhibited potent antibacterial activity with the reference standard ciprofloxacin and fluconazol. In the ground-state, compounds 1-3 molecular geometries were determined using the DFT based on B3LYP/6-31G(d, p) and compared to the experimental results. In addition, compounds 1-3, MEP maps and molecular frontier orbitals were performed, and the results obtained were compatible with the electronic properties.

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.

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In the present study, some 2- and 3-substituted piperidin-4-ones (A1-A3) were chosen as proton acceptor and maleic anhydride was chosen as proton donor. Piperidin-4-ones (A1, A2 ---amp--- A3) were mixed with maleic anhydride in ether medium and the corresponding molecular adduct products (B1, B2 ---amp--- B3) thus obtained were collected and purified. The 1H and 13C NMR spectra were recorded for piperidine-4-one and their addition compounds. The 1H and 13C NMR chemical shifts of products (B1, B2 ---amp--- B3) are analyzed and compared with those of the corresponding piperidine-4-ones (A1, A2 ---amp--- A3). In order to confirm the formation of molecular addition compounds the GC-Mass spectrum was recorded for all adducts B1-B3 and the fragmentations patterns were analyzed.