Lunedì 13 maggio 2024 - Ore 14:30 - Aula 22
Prof. Denis Jacquemin, Université de Nantes
  Seminario  

Fluorescence is a radiative de-excitation process that competes with many other nonradiative pathways. Optimizing the fluorescence efficiency, that is, maximizing its quantum yield (ϕ_fl), remains a major experimental target, especially for fluorophores emitting in the red region. In this context, obtaining accurate theoretical estimates of ϕ_fl is highly desirable, but remains challenging irrespective of the selected computational strategy. In this seminar, I will discuss some benchmarks in the field, and next illustrate, for several practical examples performed in close collaboration with experimental groups, successes and failures in the calculation of ϕ_fl of organic dyes using a static approach. In this approach, one uses the so-called Thermal Vibration Correlation Formalism of the Shuai’ group, to estimate both the radiative (k_r) and internal conversion (k_ic) rates in the framework of Fermi’s golden rule, whereas other de-excitation pathways such as the inter-system crossing (ISC) or twisted intramolecular charge transfer (TICT) have to be evaluated separately. Such computational strategy is becoming increasingly popular, and a few advices will be given at the end of the talk for newbies.