Theoretical approach of complexes containing lanthanide linked by bridges

Sihem Aggoun and Nadia Ouddai

Abstract

The geometric and theoretical structure of various lanthanide complexes with formula (M-L)2(μ-RX2) (M = Lu, La and Y, X=N and S) are analyzed and compared using calculations based on density functional theory (DFT), performed with the ADF program [1] using GGA PW91 [2]. Topological approach are analyzed by the AIM (atoms in molecules); method of Richard Bader with Chemcraft 1.4 program [3].