On the origin of the inverted singlet-triplet gap of the 5th generation light-emitting molecules

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00559714" target="_blank" >RIV/61388963:_____/22:00559714 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1039/D2CP02364D" target="_blank" >https://doi.org/10.1039/D2CP02364D</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d2cp02364d" target="_blank" >10.1039/d2cp02364d</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On the origin of the inverted singlet-triplet gap of the 5th generation light-emitting molecules

Popis výsledku v původním jazyce

Excitation energies of the lowest singlet and triplet state of molecules whose first excited singlet state lies energetically below the first triplet state have been studied computationally at (time-dependent) density functional theory, coupled-cluster, and second-order multiconfiguration perturbation theory levels. The calculations at the ab initio levels show that the singlet-triplet gap is inverted as compared to the one expected from Hund's rule, whereas all density functionals yield the triplet state as the lowest excited state. Double excitations responsible for the inverted singlet-triplet gap have been identified. Employing the spin-flip and Delta SCF methods, singlet-triplet inversion was obtained at the density functional theory level for some of the studied molecules.

Název v anglickém jazyce

On the origin of the inverted singlet-triplet gap of the 5th generation light-emitting molecules

Popis výsledku anglicky

Excitation energies of the lowest singlet and triplet state of molecules whose first excited singlet state lies energetically below the first triplet state have been studied computationally at (time-dependent) density functional theory, coupled-cluster, and second-order multiconfiguration perturbation theory levels. The calculations at the ab initio levels show that the singlet-triplet gap is inverted as compared to the one expected from Hund's rule, whereas all density functionals yield the triplet state as the lowest excited state. Double excitations responsible for the inverted singlet-triplet gap have been identified. Employing the spin-flip and Delta SCF methods, singlet-triplet inversion was obtained at the density functional theory level for some of the studied molecules.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA21-23261S" target="_blank" >GA21-23261S: Propojené azamakrocyklické komplexy – nový druh molekulární elektroniky</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

24

Číslo periodika v rámci svazku

31

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

18713-18721

Kód UT WoS článku

000831282000001

EID výsledku v databázi Scopus

2-s2.0-85135251274