Unprecedented formation of a μ‐oxobridged dimeric copper (II) complex: Evaluation of structural, spectroscopic, and electronic properties by using theoretical studies and investigations biological activity studies of new Schiff bases derived from pyrazolone

Abstract

Novel Schiff base Cu (II) complex was synthesized in the present work through condensation of salicylaldehyde with 4‐aminoantipyrine derivative and characterized by spectral and analytical techniques. Crystal structure of the Cu (II) complex was determined by single‐crystal X‐ray diffraction technique. The structure of the complex is quite unexpected and unprecedented. The observation can be due to the in situ oxidation of the methyl groups of the 4‐aminoantipyrine of the Schiff base ligand to CH2OH. Cu2L2 is a two‐centered Ci‐symmetry complex that is bridged by two oxygen atoms from two ligand molecules, with four‐coordinated Cu (II) ion's in a very regular square‐planar fashion. The electrochemical properties of complex in DMSO displayed the electronic effects on the groups on redox potential. Various computational studies such as DFT (density functional theory), MEPs (molecular electrostatic potential), and HS (Hirshfeld surface analysis) were performed to understand the properties of different interactions of the compounds. The DFT computations, geometry optimization of the ligand, and Cu (II) complex (1) were optimized using the B3LYP method with (6‐311G) basis set. Also, HS analysis is used for decoding intermolecular interactions in the crystal system and contribution of component units for the construction of the 3D architecture. Anticancer effects of the ligand and complex in MTT assay against cancer cell lines SW480 were studied. The antioxidant activity results show that the ligand and complex have antioxidant and anticancer activity. Molecular docking study was also carried out for the complex to find its binding affinity to protein B‐cell lymphorna (BCL‐2, PDB ID: 4LXD).

Experimental and theoretical studies of new Co(III) complexes of hydrazide derivatives proposed as multi‐target inhibitors of SARS‐CoV‐2

“…[ 69 ] Using the energy of the orbitals, quantum parameters such as reactivity, electronegativity ( χ ), chemical potential ( μ ), chemical hardness ( η ), and softness ( S ) can be calculated. [ 54–56 ] These parameters were calculated using Equations –, respectively. The calculation's results of quantum parameters for the studied complexes are listed in Table 4.…”

“…The number 1 specified in the figure indicates the interactions, π … π, which through the bow-tie pattern of red and blue triangles indicates a specific accumulation of phenyl rings. [54][55][56] In addition, patterns of "red πholes" on the shape index surface with the number 2 on the HS have been specified [54][55][56] to distinguish the C H … π interactions between the benzaldehyde rings and CH groups.…”

New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2

“…The infrared spectrum bands of complex (2) show peaks at 1616, 1163 and 1053 cm −1 areas that are related to ⱱ C=N and ⱱ C-O groups, respectively. The peaks in the areas of 2700 to 3100 cm −1 indicate to ⱱ C-H group vibrational frequency for both complexes, and also for complex (2) in area 3400 show the presence of ⱱ O-H [ [25] , [26] , [27] , 30 , 31 ].…”

“…PDB http://www.rcsb.org./pdb ) for the binding process [ 22 , 23 ]. Water molecules, heteroatoms and structural ligands 6M03 and 6Y2F were removed using Discovery Studio software ( https://www.3ds.com/support ) [22] , [23] , [24] , [25] , [26] , [27] .…”

Synthesis, spectra, crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking evaluation on novel mononuclearZn(II), Mn(III) and Co(III) Schiff base complexes derived from 2- hydroxy-1-naphthaldehyde

“…XRD data is used for the starting structure for geometry optimizations. B3LYP functional [27,28] with basis sets the 6-311G [29] is utilized for all elements. All the harmonic vibrational frequencies are found positive for all geometries which con rmed the correctness of the optimization results [30].…”