Energy diagram and molecular orbitals of PyDI-Mes, anti-1, anti-2, and 3 calculated by DFT method at the B3LYP/6-31+G(d)/PCM (CH2Cl2) level
- W. b Q. Meng
- For reviews on electron-accepting organic…
Phosphorus analogues of pyrromellitic diimides (PyDIs), which represent a family of privileged electron-accepting organic compounds, have been successfully synthesized as novel electron-accepting π-conjugated molecules. Investigation into their physicochemical properties uncovered their prominent electron-accepting abilities over the corresponding PyDI. Furthermore, theoretical studies revealed the significant contribution of σ*-π* hyperconjugation in stabilizing the LUMO+1.