Electronic structure and luminescence of antimony (III) halide complexes with N,N′-diphenylguanidine

Abstract

To determine the orbital nature of the excitation for the luminescence of the SbX63−(HDphg)+3 complexes, where X=Cl, Br and HDphg+ is diphenylguanidine, the structure of the valence and core levels was investigated using X-ray photoelectron spectroscopy and density functional theory. The results indicated that the valence bands of the compounds fall into two level systems localised on the anion and cations. HOMO 3a1g2 and LUMO 4t1u on the SbX63− anion, which is responsible for the lower excited state, are antibonding combinations of the Xnpσ group orbitals with Sb 5s and 5p AOs, respectively.