Computational Studies of Metal Complexes: First Row Transition metal Complexes of Schiff Base Derived from Ninhydrin and L-Alanine - Couverture souple

Weldearegay, Tesfalem; Mustefa, Ahmed

 
9783659150296: Computational Studies of Metal Complexes: First Row Transition metal Complexes of Schiff Base Derived from Ninhydrin and L-Alanine
Couverture souple
ISBN 10 : 3659150290 ISBN 13 : 9783659150296
Editeur : LAP LAMBERT Academic Publishing, 2012

Synopsis

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. 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)

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Présentation de l'éditeur

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. 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)

Biographie de l'auteur

Mr. Tesfalem has received his B.Sc in Applied Chemistry from Debub University, Ethiopia since 2006 and his M.Sc degree in Chemistry(Physical)from Addis Ababa University in 2009. Currently, he is working as a lecturer and researcher in Wolaita Sodo University since 2006.

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Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2012
Langue
anglais
ISBN 10 
3659150290
ISBN 13 
9783659150296
Reliure
Broché
Nombre de pages
72
Coordonnées du fabricant
non disponible
Personne responsable
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