JOURNAL OF KUFA FOR CHEMICAL SCIENCES

The theoretical electron properties of Pyrrole Substitutes ( S1, S2, S3, and S4 ) were carried out by using quantum chemical calculations. The optimized structures were obtained by the Density Functional Theory DFT/B3LYP level of theory using the basis set DVZ(d). The optimized structures of compounds have the global minimum energy. It was found that the dipole moment of compound (S2) have high values compared with the Compounds (S1,S3,S4). Global descriptors such as the MO energies of HOMO, LUMO levels and ΔE, were determined and used to identify the differences in the stability and reactivity of compounds. In general, the calculated values lead to the conclusion that on the one hand the stability of the compounds are S4> S3> S2> S1. On the other hand, the theoretical study of novel acceptor-donor organic materials based on these compounds has been investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; HOMO, LUMO and energy gap. The structural and electronic study as shown in this paper in hand for these compounds could help to design more efficient functional photovoltaic organic materials. the adsorption energy between the compounds and the TiO2 surface was studied. The most suitable adsorption configurations high value of adsorption energy was compound S2.

Three New chelate complexes have prepared by reacting the ligand 2-[(4-Antipyril)azo]-3,5di hydroxyl toluene (4-AAPDHT) with the metal ions Zn(II),Cd(II) and Hg(II). The preparation has demeanor after limitation the optimum stipulations and concentration through (UV-Vis) spectrophotometric study of these complex solutions have been studied for an extent of pH and concentrations which conform Lambert-Beers Law. The structures of complexes are Evidenced approbate to mole ratio method which were gained from the spectroscopic studies of the complex solutions .The proportion of metal:ligand obtained are (1:2) for all complexes ions. (UV-Vis) absorption spectra of ethanol solution of complexes exhibited bathochromic shift, as compared with that of free ligand. The infrared spectra of the chelating complexes have been studied, this may suggest that coordination between the metal ions and the prepared ligand takes place. The elemental analysis, metal contents and the conductivity measurements of complexes it has been identified, depending on these results, the proposed geometrical structures of the complexes of Zn(II), Cd(II) and Hg(II) ions are octahedral.

This study is devoted to the measurement of clinicohistopathological features in tissue samples of ( 40) women for each of malignant and benign breast tumor in addition to (40) healthy women of matched age as a control group .and estimation of monoamine oxidase activity and the most appropriate conditions for the enzyme activity in Iraqi women with breast tumor .It was noted that the enzyme in case of malignant tumor was highly active and when the most conditions where available at substrate concentration was (0.008 M) with incubation time (3 hours) at (37 Cº)and pH(7.2) for malignant group and (7.4) for benign and control group