Abstract

Homo- and heterodinuclear lanthanide complexes are important platforms for studying lanthanide-lanthanide (Ln-Ln) interactions and how they affect their luminescent and magnetic properties. In this context, dinuclear structures are promising designing platforms because the ion-ion and ligand-ligand, in addition to the ion-ligand, interactions can be tuned to provide unusual and new properties. Given the relevance of heterodinuclear complexes with symmetric or equivalent sites, [LnLn’]s, in ascertaining and quantifying the interactions between the lanthanide ions as well as in their potential applications, we present a computational modeling of [(H2O)3L2LnL2Ln’L2(H2O)3] ≡ [LnLn']s complexes with L = F5C6COO− (pfb−) to describe the selectivity toward the heterodinuclear structure instead of the homodinuclear one, and to comprehend the origin of this selectivity based on their molecular properties. We expect that this study can provide insights into this selectivity and aid in the synthesis of new heterodinuclear compounds.