A novel Schiff base compound named as phenylmethanaminium ( E )-4-((benzylimino)methyl)benzoate C 7 H 10 N + . C 15 H 12 NO 2 – ( A ) is synthesized by the chemical reaction of benzylamine and 4-carboxybenzaldehyde in ethanol, and the structure of the titled compound is verified using the single-crystal X-ray diffraction technique. Structural investigation inferred that the crystal packing is mainly stabilized by N–H···O and comparatively weak C–H···O bonding between the cation and anion and further stabilized by weak C–H···π and C–O···π interactions. Hirshfeld surface analysis is employed to explore the noncovalent interactions that are responsible for crystal packing quantitatively. Furthermore, we have used state-of-the-art quantum chemical calculations to get comprehensive insights into the structure–optoelectronic property relationship for the entitled compound. The molecular geometry of compound A is optimized at the M06/6-311G* level of theory. The linear polarizability, third-order nonlinear optical (NLO) polarizability, total and partial density of states, and UV–visible spectrum are calculated through quantum chemical calculations. We believe that compound A is not only a new addition to crystallographic data but also possesses good optical and NLO properties for its potential use in lasers and frequency-converting applications.

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Novel transition metal-based complexes that may be of value as biological agents and/or nonlinear optical materials, Zn (II) and Cu (II) transition metal complexes of 6-chloropyridine-2-carboxylic acid (LH), were successfully synthesized. The chemical structure of each complex was characterized using Xray diffraction (XRD) method and FT-IR spectroscopy. XRD and FT-IR demonstrated that L ligand coordinate to central metal ions through the donor N and O atoms. By coordinating two H 2 O ligand to Zn (II) ion, a distorted octahedral complex geometry was constructed for 1. As for 2, a distorted trigonal bipyramidal coordination geometry was obtained by a H 2 O ligand coordination to Cu (II) ion. Theoretical studies using B3LYP/6-311++G(d,p)-LanL2DZ were performed to further validate the proposed structures. The molecular docking of 1 to SARS-CoV-2 main protease (PDB: 6LU7) gives a binding energy of À5.24 kcal/mol and inhibition constant of 144.6 μM, demonstrating that 1 is a more promising candidate to biologically active complexes than 2. The firstorder hyperpolarizability (β) parameter for 1 and 2 was calculated as 0.88 Â 10 À30 and 10.40 Â 10 À30 esu, respectively. These β values also demonstrated that 2 exhibits more effective NLO character than 1 due to the electronic configuration and coordination geometry.

In the title compound, C15H14N2O5, the benzene rings are nearly coplanar, making a dihedral angle of 4.89 (8)°. An intramolecular N—H...O hydrogen bond occurs between the imino and methoxy groups. In the crystal, weak C—H...O hydrogen bonds link the molecules into supramolecular chains propagating along thea-axis direction. π–π stacking is observed between parallel benzene rings of neighbouring chains, the centroid-to-centroid distance being 3.6491 (10) Å. Three-dimensional Hirshfeld surface analyses and two-dimensional fingerprint plots have been used to analyse the intermolecular interactions present in the crystal.

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