2024/04/24 by Magdalena W. Duszka, Duszka, M. W., Michał F. Rode +3
Materials Science · Medicine · #Boron Compounds in Chemistry #Boron and Carbon Nanomaterials Research #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science
paper · pdf · doi:10.48550/arxiv.2404.15768
openalex publication_date 2024/04/24 · openalex created_date 2024/04/26 · openalex updated_date 2026/07/28
A novel, computationally designed, class of triangular-shape organic molecules with an inverted singlet-triplet (IST) energy gap is investigated with the aid of ab initio methods of electronic structure theory. The considered molecular systems have a form of cyclic oligomers and their common feature is electronic conjugation localized along the molecular rim. Analysis of vertical transition energies from the electronic ground state, as well as from the lowest excited singlet and triplet states of selected molecules, is conducted. The results underscore the significance of optimizing excited-state geometries in theoretical models to accurately describe the optoelectronic properties of the IST molecules, particularly in relation to their applications in OLEDs.