Computational Studies of First Row Transition Metal Complexes of Schiff Base Derived from Ninhydrin And α, L-Alanine

Tesfalem, G/Maraiam (2009) Computational Studies of First Row Transition Metal Complexes of Schiff Base Derived from Ninhydrin And α, L-Alanine. Masters thesis, Addis Ababa University.

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Abstract

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 α, L-alanine in their octahedral structure. The hybrid B3LYP method has been used to predict the geometry and IR spectra of the metal complexes. 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 ligands, IDIPA, coordinated to the metal vary for the first two metal complexes, Mn(II), Fe(III). The computational prediction of IR spectra and electronic spectra using B3LYP and ZINDO, respectively, are good models reproducing results, which are in good agreement to the experiment.

Item Type:	Thesis (Masters)
Subjects:	Q Science > Q Science (General) Q Science > QD Chemistry
Divisions:	Africana
Depositing User:	Selom Ghislain
Date Deposited:	25 May 2018 12:56
Last Modified:	25 May 2018 12:56
URI:	http://thesisbank.jhia.ac.ke/id/eprint/4120

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