Lightening calculations for Schiff base lanthanide complexes

Lanthanide complexes have been used in various applications as photofunctional materials based on f-f transitions. However, the synthesis is often difficult. From the viewpoint of environmental burden, it is favorable to investigate physical properties theoretically before synthesis. DFT is a commonly used calculation method, but it has problems in terms of accuracy and execution time. Therefore, we performed a benchmark study on a Schiff base Sm(III) complexes and searched for the most efficient method. We performed vibration calculations and compared the wavenumbers of the C=N stretching bands with experimental data and found that LSDA/def2-TZVP was the best method.