Investigation on the Electronic structure and properties of N4O2 Schiff ligand and its complexes with some of the transition metals using DFT

Talebi, Mahnaz and Shamkhali, Amir Naser and Abedi, Marjan and bezaatpur, Abolfazl (2015) Investigation on the Electronic structure and properties of N4O2 Schiff ligand and its complexes with some of the transition metals using DFT. Masters thesis, university of Mohaghegh Ardabili.

Text (بررسی ساختار الکترونی و خواص لیگاند شيف باز N4O2و كمپلكس‌هاي آن با بعضي عناصر واسطه با استفاده از نظریه عامل دانسیته) Mahnaz Talebi.pdf Download (1MB)

Abstract

In the present research, new Schiff base ligand with an N4O2 donor set formed from the condensation reaction of pyridine-2-carboxaldehyde with 1,4-di (o-amino phenoxy) buthane. Reaction of ligand with Copper (II), Cobalt(II) and Zinc (II) perchlorate salts, give ML (ClO4)2 complexes (M = Cu, Co, Zn) in ethanol. The Schiff base ligand and its related complexes have been investigated using both experimental and theoretical approaches. . All calculations have been done at the density functional theory level (DFT), using a TZVP basis set. In the basis of these studies, cobalt(II) and zinc(II) cations are in distorted octahedral coordination environments and CuL(ClO4)2 complex shows an approximate distorted tetrahedral geometry around copper(II) ion. DFT calculations were used to analyse the electronic structure and simulation of the electronic absorption spectrum of the complexes gives results that are consistent with the measured spectroscopic behavior of the complexes.

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