Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 45

The d orbitals of transition metals are often occupied by unpaired electrons. Due to the limitation of principle, DFT method often exhibited a critical error in dealing with high spin states. On the other hand, photocatalytic processes involving transition metals currently became the focus of chemists, whose core steps would include the formation, transformation, and quenching of excited states. For this system, DFT calculation also cannot obtain reliable spectral results. In fact, some completely active space‐based methods can obtain high‐precision results for those systems, but due to the huge amount of calculation requirement, it is still difficult for the exploration of reaction mechanism in photocatalysis with transition metals and large ligands.