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Spectroscopic, thermal, biological activity, molecular docking and density functional theoretical investigation of novel bis Schiff base complexes
Author(s) -
Zayed Ehab M.,
Mohamed Gehad G.,
Hassan Walid M.I.,
Elkholy Asmaa K.,
Moustafa H.
Publication year - 2018
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4375
Subject(s) - chemistry , schiff base , deprotonation , ligand (biochemistry) , density functional theory , metal , crystallography , mulliken population analysis , stereochemistry , computational chemistry , ion , organic chemistry , biochemistry , receptor
New Schiff base ligand (H 2 L, 1,2‐bis[(2‐(2‐hydroxyphenylimino)‐methyl)phenoxy]ethane) came from condensation reaction of bisaldehyde and 2‐aminophenol was synthesized in a molar ratio 1:2. Metal complexes and the ligand were completely discussed with spectroscopic and theoretical mechanism. The complexes with Fe(III), Cr(III), Mn(II), Co(II), Cu(II), Ni(II), Th(IV) and Zn(II) have been discussed and characterized by elemental analyses, molar conductance, IR, mass spectroscopy, thermal, magnetic measurements, and 1 H NMR. The results proved that the Schiff base was a divalent anion with hexadentate O 4 N 2 donors came from the etheric oxygens (O1, O2), azomethine nitrogens (N1, N2) and deprotonated phenolic oxygens (O3, O4). Density Functional Theory using (B3LYP/6‐31G*) level of theory were implemented to predict molecular geometry, Mulliken atomic energetic and charges of the ligand and complexes. The calculation display that complexes had weak field ligand. The binding energy ranged from 650.5 to 1499.0 kcal/mol for Mn(II) and Th(IV) complexes, respectively. The biological behavior of the Schiff base ligand and its metal complexes were displayed against bacteria and fungi organisms. Fe(III) complex gave remarkable biological activity in comparison with the parent bis Schiff base.