title: 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 (L(1)) and 2,2'-dipyridyl.
abstract: The metal complexes of 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazide (L(1)) with MCl2 (M=Co(2+), Cu(2+) and Zn(2+)) and Zn(Ac)2 in EtOH were synthesized and characterized using spectral (IR, (1)H-NMR, mass, UV-Visible), magnetic moment and thermal measurements. Binary and ternary complexes with the general formulae, [Cu(L(1)-H)2]·EtOH, [Co(L(1)-H)2], [Zn3(L(1)-H)(L(1))(Ac)5], [Cu2(L(2))2(L(1)-2H)2(H2O)2]·4H2O, [Co(L(2))(L(1)-2H)]·3H2O and [Zn2(L(2))(OH)(L(1)-3H)(H2O)]·1/2EtOH where L(2) 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 DMOL(3). Also, the MEP for L(1) is illustrated. The existence of the OH group in the Zn(2+) ternary complexes is confirmed by IR, mass and (1)H-NMR spectra. Biological activity for the L(1) 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.
authors.affiliation: Chemistry Department, Faculty of Applied Sciences, Umm Al-Qura University, Saudi Arabia.
authors.forename: Shaker J
authors.initials: SJ
authors.lastname: Azhari
authors.affiliation: Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt.
authors.forename: Mosaad R
authors.initials: MR
authors.lastname: Mlahi
authors.affiliation: Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt. Electronic address: amohsenmostafa@yahoo.com.
authors.forename: Mohsen M
authors.initials: MM
authors.lastname: Mostafa
mesh_terms: D015082:2,2'-Dipyridyl / Q000138:chemical synthesis / Q000737:chemistry; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D013058:Mass Spectrometry; D008958:Models, Molecular; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D012663:Semicarbazides / Q000138:chemical synthesis / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet
chemical_list: D056831:Coordination Complexes; D012663:Semicarbazides; D015082:2,2'-Dipyridyl; C005151:thiosemicarbazide
keywords: 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 Co(2+), Cu(2+) complexes