On the origin of the inverted singlet-triplet gap of the 5th generation light-emitting molecules
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
On the origin of the inverted singlet-triplet gap of the 5th generation light-emitting molecules
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA21-23261S" target="_blank" >GA21-23261S: Interconnected azamacrocyclic complexes – new kind of molecular electronics</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
24
Issue of the periodical within the volume
31
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
18713-18721
UT code for WoS article
000831282000001
EID of the result in the Scopus database
2-s2.0-85135251274