Computational and Experimental Data: Synthesis and characterization of a β-thio-δ-diimine (BTDDI) ligand and the related bimetallic methyl aluminium(III) compound

Computational Data: Fully relaxed equilibrium structures of the Al-based complex 5 as obtained by density functional theory (B3LYP10/def2-SVP and SMD: toluene) within singlet (S0) and triplet (T1) multiplicity. Further, charge density difference (CDDs) plots of key singlet-singlet and singlet-triplet excitations are provided as high resolution images as well as cube-files. Experimental Data: The dataset includes NMR spectra of compounds 4 and 5, as well as comparative spectra of the free BODDI ligand and the Al-BODDI complex. All spectra from the Supporting Information (SI) are also included, documenting the various attempts to synthesize compound 4. UV-Vis and IR spectroscopic data for compounds 4 and 5 are provided.