New Computational Approaches in the Study of Nonvertical Triplet Energy Transfer

摘要

We have recently developed some new theoretical methods for the study of the nonvertical triplet energy transfer. These methods are based on the accurate description of the potential energy surfaces of the acceptor molecule for the electronic states (singlet ground and triplet excited) involved in the process. We show a brief overview of these theoretical tools and how they are implemented, and we apply them to the study of some prototypical nonvertical acceptors as cis- and trans-stilbene. It is shown that in trans-stilbene, the role of the stretching modes is dominant in its triplet quenching activity even for large endothermic reactions, in contrast with the classical discussion of this behavior in terms of phenyl-vinyl and central bond torsional modes. This methodology constitutes a new potential computational tool for designing new triplet quenchers.