Problem statement: The synthesis, spectroscopic properties and theoretical calculations of acetylacetonimine and acetylacetanilidimine Schiff-base ligands, L₁H and L₂H, respectively and their dinuclear complexes of the type [M₂L_nCl₂(H₂O)₂], where n = 1 or 2, M = Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) are described. Approach: The new tetradentate dianion Schiff base ligand which was used as stabilizers for the complexes were prepared by condensation of hydrazine with acetylacetone or acetylacetanilide. The dinuclear complexes of theses ligands were synthesized by treating an ethanolic solution of the prepared ligand with hydrated metal salts in molar ratio of 1:2 (L:M). Results: The ligand and their dinuclear metal complexes were characterized by CHN elemental analysis, FT-IR, UV-Vis, ¹HNMR (for the ligands), conductivity, magnetic susceptibility and theoretical calculation by using MM2 modeling program. Conclusion: The reaction of these ligands in a 1:2 (L:M) afford dinuclear M(II) metal complexes with tetrahedral arrangement around Co(II), Zn(II) and Cd(II) and square planar around Ni(II) and Cu(II)

Problem statement: Physical properties of phenol compound such as steric energy, charge of oxygen, ionization potential, dipole moment, LUMO and bond length have been calculated. Approach: All molecular geometries were minimized by quantum mechanic especially at (AM1) method was used to investigate the effect of a variety of substituents on the phenol (. Global descriptor such as electronic chemical potential (µ), hardness (η), the maximum electronic charge and global electrophilicity index (ω) were determined and used to predict the (pKa) values. Results: The theoretical results (predictive values) found were in good agreement with experimental values. The predictive pKa calculated values by AM1 method gave excellent results with experimental values. The correlation between the predicted values especially global electrophilicity index showed excellent qualitative agreement with the experimental pKa (R2 = 0.95). Conclusion: The present research was to calculate the physical properties of phenol derivatives. Then, the calculated values were compared, quite favorably with experimental values of these properties. In future, we can predict any substituent of set of a phenol compound and compare its value with the experimental.

The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the synthesized complexes shows that the environment surrounding the central metal ion in the complexes adopted a distorted octahedral configuration. Moreover, the conductivity measurements show a non-electrolytic character for the [Pb(L)(phen)] complex and an electrolytic character for the [Al(L)(phen)]Cl and K[Ag(L)(phen)] complexes. The experimental infrared data are supported by density functional theory (DFT) calculations using the B3LYP level of theory and LANL2DZ basis set. The vibrational frequencies of the molecules are computed using the optimized geometry obtained from the DFT calculations. The calculated vibrational frequencies have been compared with obtained experimental values. 1H and 13C-NMR chemical shifts were computed for the H2L ligand using the DFT/GIAO method. Additionally, the molecular electronic structures of the complexes have been investigated by DFT calculations.

Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calculations. Also, the recorded and calculated IR spectra of the complexes suggested that the coordination of Schiff base is a bidentate ligand with Cu and Ni complexes and a tridentate ligand with Co, Cr, and Zn complexes. The electronic structures of the complexes were investigated by DFT calculations, showing several degrees of HOMO-LUMO energy gaps between complexes. The complexes were studied for their DNA interaction activities. The synthesized ligand and its metal complexes were evaluated for antimicrobial properties against bacterial strains of Bacillus subtilis (G+), Enterobacter cloacae (G-), and Staphylococcus aureus (G+). These complexes considered in this study showed good antimicrobial activity.

No abstract

OBJECTIVE: The new Mg(II) cysteindithiocarbamate complex drug has been synthesized by the in-situ method and tested for its anticancer activity in vitro. METHOD: Mg(II) cysteindithiocarbamate complexes were characterized using Ultra Violet Visible, Infra-Red, melting points, and molar conductivity. RESULTS: The UV-Vis data of cysteindithiocarbamate Mg(II), shows that at 296 nm and 385 nm was occurred the electronic transitions π → π* and n → π* for CS2 and N =C =S. Whereas the IR data at wavelengths in the 393–540 cm−1 shows that there has coordinated between Mg(II) with Sulfur (S), Nitrogen (N), and Oxygen (O) atoms from cysteinedithiocarbamate ligands. CONCLUSION: The cytotoxicity test results showed that the Mg complex’s cytotoxicity was higher than that of the cytotoxicity of the Mg metal without ligands, which means that the Mg complex can be developed as a potential new anticancer drug.