Bonding and Electronic Structure in [THFL2Lu]2(μ-η2:η2N2) L = N(SiMe3)2 and C5Me4H Computational Analysis of the Ligand Effect

The purpose of our work is to present a theoretical comparative study of these compounds based on lutetium, according the nature of the surrounding ligands [THF(C5Me4H)(2)Lu](2) (mu-eta(2):eta N-2(2)) (1) and [THF{N(SiMe3)(2)}(2)Lu](2)(mu-eta(2):eta N-2(2)) (2). Quantum calculations, carried out using DFT and TD-DFT methods, enabled us to establish a correlation between the structural arrangement of these compounds and their physical properties, in particular the luminescence. The effect of the surrounding ligands on the nitrogen-nitrogen bond of the bridge is well verified. The application of the DFT broken symmetry approach in the study of binuclear systems has been carried out in the aim of quantifying the exchange constants of which the determination using the traditional magnetochemical measurements is thought to be difficult.