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Spectroscopic investigation, DFT, fluorescence, molecular docking and biological studies of divalent and trivalent binuclear complexes prepared from benzoyl thiosemicarbazide derivative of 2‐benzylmalonohydrazide
Author(s) -
ElMorshedy Reham M.,
ElGamil Mohammed M.,
AbouElzahab Mohamed Mahmoud,
Abu ElReash Gaber M.
Publication year - 2019
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.4871
Subject(s) - chemistry , ligand (biochemistry) , molar conductivity , molecule , fluorescence , crystallography , stereochemistry , ion , organic chemistry , biochemistry , physics , receptor , quantum mechanics
The binuclear Cr (III), Mn (II) and Fe (III) complexes of N,N′ ‐(2,2′‐(2‐benzylmalonyl)bis (hydrazine‐1‐carbonothioyl))dibenzamide (H 4 BPCD), which derived from the combination of 2‐benzylmalonohydrazide suspension with benzoyl‐isothiocyanate, have been isolated and investigated by the necessary analytical and spectroscopic techniques. The IR studies show that H 4 BPCD dispose as a mono‐negative hexadentate ligand (NOS) 2 towards Mn (II) ion and tetra‐negative hexadentate (NOS) 2 towards both Cr (III) and Fe (III) ions. The values of molar conductance in DMSO suggested the non‐electrolytic nature for all complexes. The magnetic measurements and the electronic transitions data confirmed the hexa‐coordinate geometry of complexes. The DFT geometry optimization of all compounds and IR comparative study of both theoretical and experimental of H 4 BPCD were carried out. Moreover, the H 4 BPCD and its Cr (III) complex displayed intra ligand (π → π*) fluorescence emission spectra which corroborate their photoactive nature. The coordinated and crystalline water molecules have been investigated by (TG/DTG) studies. The kinetic and thermodynamic parameters were computed using Horowitz‐ Metzger, Coats‐Redfern and Broido methods. Biological studies of DNA binding, minimum inhibitory concentration, in vitro determination of SOD‐like activity and MTT‐cytotoxicity assay as well as molecular docking studies were tested for the ligand and its complexes.