Datenpaket: DFT Optimised coordinates to the publication "Manipulating Electron Transfer − The Influence of Substituents on Novel Copper Guanidine Quinoline Complexes"

The manuscript deals with the influence of different substituents of guanidine quinoline ligands on the electron transfer properties of the corresponding Cu(I) and Cu(II) complexes. The complexes were characterized with various methods but for further explanations of the substituents’ influences DFT calculations were essential. Correlations between the experimental and theoretical results revealed a deeper understanding of the properties of the copper complexes depending on the ligands’ substituents.

DFT optimised coordinates of six TMG guanidine ligands, five Cu(I) TMG guanidine complexes and five Cu(II) TMG guanidine complexes were deposited.

Density functional theory (DFT) calculations were performed with Gaussian 16 using the default UltraFine grid. The geometry optimizations were started from the geometry of the solid-state structures if available using the TPSSh functional and with the Ahlrichs type basis set def2-TZVP as implemented in Gaussian 16. As solvent model, the Polarizable Continuum Model (PCM) was used as implemented in Gaussian 16. As empirical dispersion correction, the D3 dispersion with Becke–Johnson damping was used as implemented in Gaussian 16.