A description of ligand field effects in the Di-mu-Azido-Bis [{Azido(N,N-Diethylethylenediamine)}Copper(II)] compound by the simple overlap model

O.L Malta,V Sargentelli,H.F Brito,M.P.D Mattioli,A.E Mauro

doi:10.1590/s0103-50531998000300007

Abstract

We present a theoretical description of ligand field effects in the di-m-azido- bis[{azido( N,N-diethylethylenediamine)} copper(II)] compound by the Simple Overlap Model. The ligand field Hamiltonian is expressed in terms of irreducible tensor operators for an assumed D3h site symmetry occupied by the copper ion. The ligand field parameters, calculated from the available structural data, indicate that the copper ion is under the influence of a very strong ligand field. The energy of the d-d absorption band is well reproduced phenomenologically by the model.

Highlights

One of our research interests has been the synthesis and solid state structural characterization of copper complexes with bidentate amine ligands[1,2,3]
The splitting of the d levels in ligand fields have been successfully described by the angular overlap model
Ligand field parameters can be obtained directly from structural data without going through the construction of monoelectronic molecular orbitals, which requires a further transformation in order to express the ligand field interaction in terms of Racah’s tensor operators

Summary

Introduction

One of our research interests has been the synthesis and solid state structural characterization of copper complexes with bidentate amine ligands[1,2,3]. The UV electronic absorption spectrum of the compound in ethanolic solution, Fig. 2, shows two bands at 276 nm (ε = 581 M-1cm-1) and 384 nm (ε = 525 M-1cm-1 ), assigned to internal π → π* transitions in the N3- anion9-11 , or to charge transfer transitions between the azide and copper ion (N3,π → Cud). The splitting of the d levels in ligand fields have been successfully described by the angular overlap model

Results

Conclusion