Theoretical Investigation of Paramagnetic Diazabutadiene Gallium(III)−Pnictogen Complexes: Insights into the Interpretation and Simulation of Electron Paramagnetic Resonance Spectra

The electronic structures and the spin density distributions of the paramagnetic gallium 1,4-diaza(1,3)butadiene (DAB) model systems [((t)Bu-DAB)Ga(I)[Pn(SiH3)2]]* and the related dipnictogen species [((t)Bu-DAB)Ga[Pn(SiH3)2]2]* (Pn = N, P, As) were studied using density functional theory. The calculations demonstrate that all systems share a qualitatively similar electronic structure and are primarily ligand-centered pi-radicals. The …