Comparative studies between 4-allyl-, 4-phenyl- and 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazides and the synthesis, characterization and DFT calculations of binary and ternary complexes derived from 4-ethyl (L1) and 2,2′-dipyridyl

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2015-11, Vol.150, p.949-958
• Main Authors: Azhari, Shaker J., Mlahi, Mosaad R., Mostafa, Mohsen M.
• Format: Article
• Language: English
• Subjects: 4-Ethyl-1-(2-hydroxybenzoyl)thiosemicarbazide complexes; Binary and ternary complexes; Biological activity; Comparative studies between 4-allyl-, 4-phenyl- and 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazides; DFT calculations; Geometries of Co2+, Cu2+ complexes
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2015.06.056

[Display omitted] •DFT calculations.•Binary and ternary complexes.•Complexes derived from thiosemicarbazide.•Uncommon geometries of metal complexes. The metal complexes of 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazide (L1) with MCl2 (M=Co2+, Cu2+ and Zn2+) and Zn(Ac)2 in EtOH were synthesized and characterized using spectral (IR, 1H-NMR, mass, UV–Visible), magnetic moment and thermal measurements. Binary and ternary complexes with the general formulae, [Cu(L1-H)2]·EtOH, [Co(L1-H)2], [Zn3(L1-H)(L1)(Ac)5], [Cu2(L2)2(L1-2H)2(H2O)2]·4H2O, [Co(L2)(L1-2H)]·3H2O and [Zn2(L2)(OH)(L1-3H)(H2O)]·1/2EtOH where L2 is 2,2′-dipyridyl, have been suggested and characterized. The bond lengths, bond angles, chemical reactivates, energy components, binding energies and dipole moments for the isolated complexes were evaluated by DFT method from DMOL3. Also, the MEP for L1 is illustrated. The existence of the OH group in the Zn2+ ternary complexes is confirmed by IR, mass and 1H-NMR spectra. Biological activity for the L1 and some its complexes was tested against DNA. Comparative studies between the ligation behavior and reactivity of our previous work derived from 4-phenyl- and 4-allyl-1-(2-hydroxybenzoyl) thiosemicarbazides have been investigated.