Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization.

ABSTRACT: A sequence of quantum chemical computations of increasing accuracy was used in this work to identify molecules with small exciton reorganization energy (exciton-vibration coupling), of interest for light emitting devices and coherent exciton transport, starting from a set of ∼4500 known molecules. We validated an approximate computational approach based on single-point calculations of the force in the excited state, which was shown to be very efficient in identifying the most promising candidates. We showed that a simple descriptor based on the bond order could be used to find molecules with potentially small exciton reorganization energies without performing excited state calculations. A small set of chemically diverse molecules with a small exciton reorganization energy was analyzed in g

SUBMITTER: Xie X 

PROVIDER: S-EPMC10165648 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature