Computational Data: A Bright New Link – A Novel Light-Switch-Capable Bridging Ligand in Photoactive Metal Complexes

Computational details: Computational data, i.e, pH-dependent structural and electronic properties of the free ligand as well as of the respective Ru(II) complex. Various (de)protonation states have been considered, namely the non-deprotonated ligand (L; folder: “non-deprot”), two singly deprotonated species differing in the deprotonation site of the two amine nitrogen atoms (L-, folders: “deprot1-1” and “deprot1-2”) as well as the doubly deprotonated species (L2-, “deprot2”). Furthermore, the respective Ru(II) complexes, i.e., the non-deprotonated parent species C(NH)2, the singly deprotonated intermediates C(NH)(N-) and C(N-)(NH) as well as the doubly deprotonated complex C(N-)2 were studied via density functional theory (DFT, all closed-shell singlet). Structural properties were obtained at B3LYP/def2-svp level of theory, while excited state properties were obtained using the B3LYP functional (complex and ligand) as well as by means of the range-separated CAM-B3LYP functional (only ligand). For each species, the respective xyz-structure, high resolution images of charge density difference plots (CDDs) and cub-files are provided.