In addition to the experimental screenings and batch syntheses, theoretical calculations with density functional theory (DFT) were conducted to analyze the screening results further. The computations were carried out with hybrid range separated CAM-B3LYP functional combined with the def2-SVP basis set by Ahlrichs and coworkers including relativistic effective core potential for Au and Ag atoms. The energy of ligand 5a was calculated depending on the rotation around the connecting C-N bond, showing the difference in the stability of the two major conformations labeled as "bridging" and "chelating" (Figure ). In the bridging conformation, the triazole nitrogen atoms face inwards and the rotational energy is minimal. This conformation is not only lower in energy according to the computational data, but also the preferred conformation observed experimentally in the crystal lattice (see Figure , Supporting Information). The chelating conformation is presumably destabilized by the repulsion of the triazole and quinoxaline hydrogen atoms (see Figure ). It can be assumed that the ligand will usually adopt the bridging conformation in the absence of a metal or in the presence of a mono-coordinated metal center, and will only remain in the less favorable chelating conformation if a stable chelate complex is formed with a suitable metal. We intended to obtain theoretical information describing the stability and electronic distribution of complexes 18-20, 25, and 26a compared to the properties of the ligand 5a alone. Figure gives an overview of the complex structures and the notation used for the following paragraphs. In coordination compounds, elucidating the bonding nature by modeling proves to be complicated.