Predictive modeling of the vibrational quenching in emitting lanthanides complexes

Organic complexes of lanthanides trivalent ions such as Nd3+ and Er3+ are receiving increasing attention in view of their use as dopants in polymeric telecommunication devices. Their employment is however currently limited by their small emission quantum yield (QY) due to non-radiative deactivation of near infrared (NIR) transitions through electronic-vibrational energy transfer (ET). A complete modeling of this quenching effect is presented here and successfully tested on a purpose-made Er3+ complex. This method provides “a priori” information/predictions regarding the emission properties of new complexes thus establishing useful guidelines for the design and synthesis of new molecules and for the engineering of materials suitable in technological applications.