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Computational Studies of Metal Complexes   Tesfalem Weldearegay and Ahmed Mustefa

Computational Studies of Metal Complexes

72 страниц. 2012 год.
LAP Lambert Academic Publishing
A Density functional theory and semi empirical calculation have been carried out on a first row transition metal complexes, Mn(II), Fe(III), Co(II), Ni(II), Zn(II) to predict molecular properties of the metal complexes chelated to the intermediate Schiff base, IDIPA, derived from ninhydrin and ?, L-alanine in their octahedral structure. Geometry and infrared spectra of the metal complexes, Mn(II), Fe(II), Co(II), Ni(II), and Zn(II) were calculated with B3LYP method using 6-31G, 3-21G(d), 6-31G(d), 3-21G(d), and 3-21G(d) basis set, respectively, and compared with their experimental data. The electronic spectra of the ligand and metal complexes were also performed with ZINDO method. The geometry of the metal complexes were predicted and the ligand were characterized as tridentate and monobasic potential ligand for the metals in their octahedral structure. The electronic spectral calculation of the metal complexes were clearly indicative of a coordination of six in which the number of...
 
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