Reducing the internal reorganization energy via symmetry controlled π-electron delocalization.

ABSTRACT: The magnitude of the reorganization energy is closely related to the nonradiative relaxation rate, which affects the photoemission quantum efficiency, particularly for the emission with a lower energy gap toward the near IR (NIR) region. In this study, we explore the relationship between the reorganization energy and the molecular geometry, and hence the transition density by computational methods using two popular models of NIR luminescent materials: (1) linearly conjugated cyanine dyes and (2) electron donor-acceptor (D-A) composites with various degrees of charge transfer (CT) character. We find that in some cases, reorganization energies can be significantly reduced to 50% despite slight structural modifications. Detailed analyses indicate that the reflection symmetry plays an importan

SUBMITTER: Wu CC 

PROVIDER: S-EPMC9214956 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature