![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://chemrxiv.org/engage/assets/public/chemrxiv/images/logos/orcid.png)
Abstract
The discovery of singlet-triplet (ST) inversion in some π-conjugated triangle-shaped boron carbon nitrides is a remarkable breakthrough that defies Hund’s first rule. Deeply rooted in strong electron-electron interactions, ST inversion has garnered significant interest due to its potential to revolutionize triplet harvesting in organic LEDs. Using the well-established Pariser-Parr-Pople model for correlated electrons in π-conjugated systems, we employ a combination of CISDT and RASCI calculations to investigate the photophysics of several triangular boron carbon nitrides. Our findings reveal that ST inversion in these systems is primarily driven by a network of alternating electron- donor and electron-acceptor groups in the molecular rim, rather than by the triangular molecular structure itself.
Supplementary materials
Title
Electronic Supporting Information
Description
Electronic Supplementary Information (SI) available: Sec. S1 contains the PPP model in
the Hartree-Fock approximation; Sec. S2 collects information on the basis set dimension
and computation timings; Sec. S3 collects additional results obtained for different model
parameters values as well as different molecular geometries (i.e., angles and bond lengths);
Sec. S4 collects optical spectra calculated for the systems in Fig. 6.
Actions
