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The dramatic decrease in the quantum yield of the Eu-centred luminescence recently observed in going from [Eu(NO3)3L(MeOH)] (2.8%) to the triple helical [Eu(L)3](ClO4)3 complex (8.2 × 10−5%) prompted us to perform a theoretical analysis in order to find out which parameter might be responsible for this quenching. In particular, we explore the influence of a resonance between a ligand-to-metal charge-transfer state (LMCT) and the 1ππ* and/or 3ππ*  states on the emission quantum yield. A good agreement between the theoretical and experimental values is reached when high rates for non-radiative deactivation on the ligand are considered and, for the 1: 3 complex, when a LMCT state close in energy to the ligand 1ππ* state is taken into account. This type of modelling opens the way for  a better predictability of the photophysical properties of luminescent europium-containing edifices.

Theoretical modelling of the low quantum yield observed in an Eu(III) triple helical complex with a tridentate aromatic ligand