Synthesis, crystal structure, spectroscopic and hirshfeld surface analysis, NCI-RDG, DFT computations and antibacterial activity of new asymmetrical azines

In this paper, an easy and ef ficient access to two new asymmetrical azines Schiff bases as 1-((E)-(((E)-furan-2-ylmethylene)-hydrazono)methyl)naphthalen-2-ol (I) and 1-((E)-(((E)-(1H-pyrrol-2-yl)methy-lene)-hydrazono)-methyl)naphthalen-2-ol (II) via one or one two pot synthesis is reported. Obtained compounds are depicted by UV-VIS, EA, MS, IR spectroscopy and XRD-crystals analysis. The asymmetric unit in both molecules is formed by combining the 2-hydroxy-1-naphthaldehyde with two different subtitled aldehydes. In addition, (I) exhibit disorder at the level of the furfural ring, which was modeled with two different crystallographic sites for all atoms. The thermal behavior of I was evaluated with TG/DTG analysis. The electronic transitions and vibration frequencies of the two molecules have been DFT-computed then compared experimentally to their relatives. HSA, NCI and quantum description calcu-lations of both ligands were matched to the exp. XRD-analysis. Besides, in vitro antibacterial potential of compounds (I) and (II) have been evaluated against 4 g positive and negative referential strains. The synthesized azines exhibited varying degrees of inhibitory effects on the growth of the tested bacterial species. (C) 2020 Elsevier B.V. All rights reserved.