Shedding light on thermally-activated delayed fluorescence

Di Maiolo, Francesco; Phan Huu, D. K. Andrea; Giavazzi, Davide; Landi, Andrea; Racchi, Ottavia; Painelli, Anna

doi:10.1039/d4sc00033a

Cited by 4 publications

(1 citation statement)

References 139 publications

(299 reference statements)

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“…Doubly excited states are ubiquitous in many photochemical mechanisms, such as the photochemistry of polyenes, − in singlet fission where they can play a major role in the formation of the triplet-pair state, in thermally activated delayed fluorescence (TADF) − where their predominant interaction with singlet states can produce molecules with an inverted singlet–triplet gap, − i.e., where the lowest singlet excited state is lower in energy than the lowest triplet state.…”

Section: Introductionmentioning

confidence: 99%

Reference Energies for Double Excitations: Improvement and Extension

Kossoski,

Boggio-Pasqua,

Loos

et al. 2024

J. Chem. Theory Comput.

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In the realm of photochemistry, the significance of double excitations (also known as doubly excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions essential in light-induced chemical reactions as well as their challenging nature from the computational theoretical chemistry point of view. Based on state-of-the-art electronic structure methods (such as highorder coupled-cluster, selected configuration interaction, and multiconfigurational methods), we improve and expand our prior set of accurate reference excitation energies for electronic states exhibiting a substantial amount of double excitations [Loos et al.

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