Theoretical tools for the calculation of the photoluminescent properties of europium systems – A case study

Nowadays the use of theoretical methods to help the synthesis of new luminescent lanthanide materials and to explain experimental observations are very restricted. The principal reason is the fact that these models are a bit difficult to apply, and there is not software with the models for luminescent properties calculations that has been implemented. In the present work we present a detailed theoretical photoluminescent study of europium complex. Here many theoretical methods such as Sparkle Model use for the ground state geometry calculation; INDO/S-CIS for the triplet and singlet energies calculation; Judd–Ofelt theory for the intensity parameters calculation and the theoretical model based on the theory of the transitions 4f–4f developed by Malta and co-workers were applied and discussed in detail aiming to facilitate the choose and use of theoretical methods for experimental researchers.

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► Use of theoretical methods to help the synthesis of new luminescent lanthanide materials.
► Detailed theoretical photoluminescent study of europium complex.
► This systematic study will contribute toward an increase in the use of the theoretical tools for experimental groups.