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

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...

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Published inPhysical chemistry chemical physics : PCCP Vol. 26; no. 28; pp. 1913 - 19137
Main Authors Duszka, Magdalena W, Rode, Micha F, Sobolewski, Andrzej L
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 17.07.2024
Subjects
Conjugation
Cyclic oligomers
Electronic structure
Energy gap
Excitation
Ground state
Molecular structure
Optoelectronics
Organic chemistry
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Summary: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. Chemical modifications of triangular boron-carbon-nitride ( BCN ) molecules that remove the central boron atom, but conserve electronic conjugation along the molecular rim, retain the singlet-triplet inversion in these systems.
Bibliography:Electronic supplementary information (ESI) available. See DOI
https://doi.org/10.1039/d4cp01658k
ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/d4cp01658k