How Donor–Bridge–Acceptor Orientation and Chemical Modification Affect the Thermally Activated Delayed Fluorescence Abilities of Boron‐Based Emitters
Year: 2025
Type: article
Abstract: The photophysical properties of a series of thermally activated delayed fluorescence emitters, comprising a nitrogen‐based donor, a phenylene bridge and a boron‐based acceptor, are investigated using a combination of density functional theory and multi‐reference configuration interaction methods. In addition to singlet and triplet charge‐transfer (CT) states, an acceptor‐localized low‐lying triplet state is found in all compounds. The size of the singlet–triplet gap and the energetic order of the CT and locally excited (LE) states can be modulated by regioisomerism (ortho‐ or para‐linkage) and the chemical modification of the subunits. Spin‐vibronic interactions, introduced through a Herzberg–Teller‐type approach, are found to accelerate the intersystem crossing process considerably provided that the CT and LE states are close in energy.
Source: ChemPhotoChem
Authors: Jeremy M. Kaminski, Tu V. Chu, Christel M. Marian
Institution: Heinrich Heine University Düsseldorf
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,030
Funder: Deutsche Forschungsgemeinschaft
OpenAlex ID: W4411389014