Copertina di Computational Studies of Metal Complexes
Titolo del libro:

Computational Studies of Metal Complexes

First Row Transition metal Complexes of Schiff Base Derived from Ninhydrin and L-Alanine

LAP LAMBERT Academic Publishing (12.06.2012 )

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Risvolto di copertina:
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)
Casa editrice:
LAP LAMBERT Academic Publishing
Sito Web:
Da (autore):
Tesfalem Weldearegay, Ahmed Mustefa
Numero di pagine:
Pubblicato il:
Giacenza di magazzino:
Chimica teorica
49,00 €
Parole chiave:
Density functional theory, Schiff base, Transition metal comlexes, Molecular properties

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