The Zn(II) complex of salen-like scaffold [Zn(sal)](H₂O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and ¹H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies. In the complex, Zn (II) was placed in the inner N₂O₂ compartment of the salen scaffold in square planar geometry and crystallized in the monoclinic space group P2₁/n. DFT and TDDFT calculations were performed to reproduce the experimentally observed structural and spectroscopic (IR and UV–vis) findings. The bonding of the Zn(II) framework in the [Zn(sal)](H₂O) complex was explored in depth. The theoretical approaches employed were perturbation theory within the context of the natural bond orbital (NBO) framework, and quantum theory of atoms in molecule (QTAIM) and electron localization function (ELF) analysis. The study begins by delineating the difference between the NBO and QTAIM approaches. This paper thus exhibits the supportive nature of NBO theory and QTAIM in discussion of the bonding in the [Zn(sal)](H₂O) complex, when both the methodologies are used in combination.

We report here the synthesis of naked magnetic nanoparticles by using a facile method. Magnetic nanoparticles were prepared by mixing and stirring two equivalents of iron(II) chloride tetrahydrate with three equivalents of iron(III) chloride hexahydrate at room temperature. The mixture was treated by adding 100 ml of 28% ammonium hydroxide. Immediately, the color of the solution turned from orange to black. The magnetite nanoparticles that precipitated were washed three times with 5% NH₄OH solution using the magnetic decantation method. The nanoparticles underwent full characterization. Their surface show a bunch of hydroxyl groups which can be used for further complexion and removal of many hazardous compounds.

A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones. Vibrational frequencies were calculated at the B3LYP/6-31G* level. The calculated vibrational frequencies enabled us to interpret the appearance of two bands corresponding to the C=O stretching mode of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde. The first band corresponded to the 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde structure where the aldehyde group O atom was above the benzene or naphthalene ring. The other band was due to the O atom of the aldehyde group pointing out of the benzene or naphthalene ring.

An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H₂O; IM⁺-NPG⁻-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM⁺–NPG⁻–HYD has been characterized thoroughly using various spectroscopic techniques. Combined experimental and quantum chemical studies, along with wave function analysis, were performed to study the non-covalent interactions and their role in CT in the supramolecular salt hydrate. Notably, IM⁺–NPG⁻–HYD crystalizes in two configurations (A and B), both of which are held together via non-covalent interactions to result in a three-dimensional CT supramolecular assembly. The through-space CT occurs from NPG^– (donor) to IM⁺ (acceptor), and this was mediated via non-covalent forces. We demonstrated the role of π–π stacking interactions (mixed-stacking donor-acceptor interactions) in the presence of charge-assisted hydrogen bonds in the regulation of CT properties in the self-assembly of the IM⁺–NPG⁻–HYD salt hydrate.