Issue 28, 2024

Computational design of boron-free triangular molecules with inverted singlet–triplet energy gap

Abstract

A novel, computationally designed, class of triangular-shape organic molecules with an inverted singlet–triplet (IST) energy gap is investigated with ab initio electronic structure methods. The considered molecular systems are cyclic oligomers and their common feature is electronic conjugation along the molecular rim. Vertical excitation energies from the electronic ground state to the lowest singlet and triplet excited states were computed, as well as vertical emission energies from these states to the ground state. The results underscore the significance of optimizing excited-state geometries to accurately describe the optoelectronic properties of IST molecules, in particular with respect to their application in OLEDs.

Graphical abstract: Computational design of boron-free triangular molecules with inverted singlet–triplet energy gap

Supplementary files

Article information

Article type
Paper
Submitted
23 Dzi 2024
Accepted
28 Kho 2024
First published
29 Kho 2024

Phys. Chem. Chem. Phys., 2024,26, 19130-19137

Computational design of boron-free triangular molecules with inverted singlet–triplet energy gap

M. W. Duszka, M. F. Rode and A. L. Sobolewski, Phys. Chem. Chem. Phys., 2024, 26, 19130 DOI: 10.1039/D4CP01658K

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