Synthesis, experimental and computational characterizations of a new quinoline derived Schiff base and its Mn(II), Ni(II) and Cu(II) complexes

Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): S. Ali Beyramabadi, Maryam Saadat-Far, Amirmohammad Faraji-Shovey, Malihe Javan-Khoshkholgh, Ali MorsaliAbstractThe N,N′-bis(2-mercaptoquinoline-3-yl)1,4-butanediamine Schiff base (= H2L) and its Mn(II), Ni(II) and Cu(II) complexes have been synthesized and characterized by several spectroscopic methods. Also, the density functional theory (DFT) methods have been used to explore the tautomerization of the Schiff base, optimized geometries, assignment of the IR bands and NMR chemical shifts and the Fukui functions of the synthesized compounds. The complexes have the [ML] overall formula, where the L2− acts as a tetradentate ligand in the distorted-square geometry of the complexes. Donation atoms are two azomethine nitrogens and two sulfur atoms. The frontier molecular orbitals (FMO) and the atoms in molecules (AIM) analysis were employed to evaluate the frontier orbitals and nature of the bonding interactions, respectively.Graphical abstract

Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research