Supramolecular assembly of hydrogen bonding,ESR studies and theoretical calculations of Cu(II) complexes |
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Authors: | ShM Morgan MA Diab AZ El‐Sonbati |
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Institution: | 1. Environmental Monitoring Laboratory, Ministry of Health, Port Said, Egypt;2. Chemistry Department, Faculty of Science, Damietta University, Damietta, Egypt |
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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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Keywords: | Cu(II) supramolecular structure ESR study molecular docking molecular structures pyrazolone derivatives |
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