Predictive modeling of the vibrational quenching in emitting lanthanides complexes

► A modeling of luminescence quenching in emitting lanthanides complexes is presented. ► Low NIR luminescence quantum yield is given to the presence of high-energy vibrational centers. ► NIR transitions are deactivated through electronic-vibrational energy transfer. ► The model has been tested on a purpose-made Er3+ complex with good results. ► It gives “a priori” information/predictions regarding the emission properties of new complexes.