ISSN: 1813-0410

Keywords : IR spectra

Theoretical Study of Electronic Properties and Spectral Properties for Coumarone and Derivatives molecules

Rajaa Khedir Al-Yasari

journal of kerbala university, Volume 11, Issue 4, Pages 54-62

Density functional theory (DFT), using the B3LYP(Lee-Yang-Parr) with the 6-31Gbasis set was utilized to study the effect of different substitution sites on the molecular properties of the Coumarin , Umbelliferone and Coumarin 522 or (C14H12NO2F3)molecules. the optimization structure, electronic properties such as energy gap (Eg), electron affinity(EA) , symmetry , ionization potential(IP), dipole moment(µ), IR spectra, Raman spectrum and UV-VIS spectra. This properties are coumputed by using Gaussian09 program and Gaussian view 5.08 program using (DFT) method, except UV-VIS computed by using TD-DFT method.

Synthesis and Chracterization of 1,3,4- oxadiazole derivatives with some new transition metal complexes

Ibrahim abood flifel; Samah Hussein Kadhim

journal of kerbala university, Volume 8, Issue 1, Pages 197-209

A new ligands N-[(1E)-(2-bromo phenyl)methylene]-5-hydrazino-1,3,4-oxadiazol-2-amine (L1) and ethanedial{5-[(2-bromobenzylidene)amino]-1,3,4-oxadiazol-2-yl}hydrazone (L2)and its Co(II), Ni(II)and Cu(II) complexes were synthesized. The authenticity of the ligands (L1,L2). This complexes were established by elemental analysis, conductance and magnetic susceptibility measurements, as well as spectroscopic (FTIR, mass, uv-visible,). The FTIR and mass spectra were corresponding as it is expected. The (L1) acts as a bidentate ligand coordinating through the oxygen atom of the oxadiazole ring and the nitrogen atom of amino group. This view is further supported by the appearance of a band corresponding to the metal-nitrogen and metal-oxygen stretching vibration at 454–688 cm–1 and 314-466 cm-1 in the complexes respectively. The (L2) acts as a tridentate ligand coordinating through the two oxygen atosms of the oxadiazole ring and [C=O]gruop and the nitrogen atom of shiff base [C=N]. The magnetic studies suggest an tetrahedral and octahedral geometry of the complexes .The complex of Co(III) for the (L1) have shown octahedral geometry,the complex of Cu(II) has shown tetrahedral geometry with (L1). The complexes of [Ni(II), Cu(II)] for the (L2) have shown tetrahedral geometry.