Fig. 1: HOMO energy of ligands tunes Cu electronic states.
From: Ligand-tuning copper in coordination polymers for efficient electrochemical C–C coupling
a Schematic diagram of orbital energy level when forming the Cu–N coordination bonds. b Chemical structure of ligand molecules modelled. c HOMO energy of ligand. The anionic form of ligands rather than neutral form was used for the calculation due to deprotonation. d The Cu–N coordination models in the modelling. L1 was illustrated here and L2–L6 was presented in Supplementary Fig. 1. The orange, blue, grey, cyan, and white balls represent Cu, N, C, F, and H, respectively. e The relationship between Bader charge of Cu in Ln-Cu and HOMO energy of the ligands. Source data are provided as a Source data file.
