Seminar "Theoretical study of electronic structures and optical properties of lanthanide ions in coordination compounds"

Title "Theoretical study of electronic structures and optical properties of lanthanide ions in coordination compounds".

Speaker: Ilia Kurbatov, Far Eastern Federal University, Russia

Abstract:

The lanthanide complexes have some interesting properties, for example, the f–f transitions energy slightly depends on the environment, but the luminescence intensity can be greatly increased due to the transfer of energy from ligands to the lanthanide ion. An explanation of the energy transfer mechanism may help to explain the reasons for the presence or absence of luminescence in these compounds. For these purposes, quantum chemistry methods can be used, which make it possible to predict optical and electronic properties without directly synthesizing. This work will present the results of the calculation of some lanthanide complexes using ab initio methods, such as DFT, CASSCF and MCQDPT2.