“…For the 3-(2′-pyridyl)-1,2,4-triazole-based Cu( i ) phosphine complexes, the HOMO mainly resides on the Cu and P atoms, and the LUMO is dominantly localized on the pyridyl segment of functional 3-(2′-pyridyl)-1,2,4-triazole. 63,68,70 The breaking of NH⋯O hydrogen bond increases the electron density on the triazolyl segment 82,83 but reduces that on the pyridyl segment, as supported by TD-DFT analyses ( vide infra ), which suggests that the breaking of NH⋯O hydrogen bond actually lowers the LUMO energy level mainly located on the pyridyl segment of 3-(2′-pyridyl)-1,2,4-triazole. A red-shifted emission in ground 1 (515 nm), relative to 1-G (500 nm), is thus attributed to the decrease of the LUMO level caused by the breaking of NH⋯O hydrogen bond under grinding.…”