Distribution of the unpaired electron in neutral bis(phthalocyaninato) yttrium double-deckers: An experimental and theoretical combinative investigation

Abstract

The location of the unpaired electron in neutral bis(phthalocyaninato) yttrium double-decker complexes, with different substituents, has been studied on the basis of both experimental methods and density functional theory (DFT) calculations over the molecular structures, atomic charges, electronic absorption, infrared spectra, and electron paramagnetic resonance. The results reveal the location of the unpaired electron mainly on the carbon atoms of both tetrapyrrole chromophores with the population distribution obviously affected by the peripheral substituents.