Supramolecular assembly of hydrogen bonding, ESR studies and theoretical calculations of Cu(II) complexes

Abstract

A series of copper(II) complexes were synthesized by the reaction of copper(II) chlorid with 1‐phenyl‐3methyl‐(3‐dervitives phenylhydrazo)‐5‐pyrazolone (HLn) yields 1:1 and 1:2 (M:L) complexes depending on the reaction conditions. The elemental analysis, spectral (IR, 1H NMR, UV‐Vis and ESR), conductance and magnetic measurements were used to characterize the isolated complexes. The IR spectral data indicate that the metal ions are coordinated through the oxygen of the keto and nitrogen of hydrazone groups. The UV‐Vis spectra, magnetic moments and ESR studies indicate square planar geometry for Cu(II) complexes (1–3) by NO monobasic bidentate and the two monobasic trans bidentate in octahedral geometry for Cu(II) complexes (4–6). It is found that the change of substituent affects the theoretical calculations of Cu(II) complexes. Molecular docking was used to predict the binding between the ligands (HLn) and the receptors of prostate cancer mutant (2Q7K), breast cancer mutant (3HB5), crystal structure of E. coli (3T88) and crystal structure of S. aureus (3Q8U). The molecular and electronic structures of Cu(II) complexes and quantum chemical calculations were studied. According to intramolecular hydrogen bond leads to increasing of the complexes stability.

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“…According to Hathaway, if G > 4, the exchange interaction is negligible, but G < 4 indicates a considerable exchange interaction. The G value of the complex is 4.10, ruling out the exchange interaction and attributable the tetragonal distortion geometry . This result is in agreement with the magnetic moment value for complex 1 .…”

“…The range reported for square planar complexes is 105–135 cm −1 and that for tetragonal distorted complexes is >135–250 cm −1 . Complex 1 has g ll / A ll which lies in the range reported for tetragonal distorted Cu(II) complexes . The ESR study of complex 1 has provided supportive evidence for the conclusion drawn on the basis of the electronic spectrum and magnetic moment value.…”

“…The observed β 2 (0.89) and γ 2 (1.06) indicate that there is an interaction in the out‐of‐plane π‐bonding, whereas the in‐plane π‐bonding is predominantly ionic. This is also confirmed by orbital reduction factors which were estimated from the following relationships: According to Hathaway, K ll ≈ K ⊥ ≈ 0.77 for pure in‐plane σ‐bonding and K ll < K ⊥ for in‐plane π‐bonding, while for out of plane π‐bonding K ll > K ⊥ . For complex 1 , it is observed that K ll < K ⊥ which indicates the occurrence of significant in‐plane π‐bonding.…”

Inner metal complexes of tetradentate Schiff base: Synthesis, characterization, biological activity and molecular docking studies

“…The purpose of studying molecular docking is to simulate the molecular recognition process by achieving an optimized conformation for a protein and a drug with relative orientation between them such that the free energy of the overall system is minimized . Exploration of the molecular docking interaction of H 2 L was performed using Docking Server . Affinity of molecules to anticancer receptors is very important in drug design.…”

Copper (II)-based halogen-substituted chromone antitumor drug entities: Studying biomolecular interactions with ct-DNA mediated by sigma hole formation and cytotoxicity activity

“…The trend of g-tensor values is g ║ >g ┴ >2.0023 suggested that unpaired electron mainly resides in dx 2 -y 2 orbital. Furthermore, the complexes possess g ║ < 2.3, revealing an appreciable metal-ligand covalent character of the complexes [28,29].…”