Slater–Condon Rules and Spin–Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a Test Case
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00642020" target="_blank" >RIV/61388955:_____/25:00642020 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/25:10513046
Result on the web
<a href="https://hdl.handle.net/11104/0371986" target="_blank" >https://hdl.handle.net/11104/0371986</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsomega.5c10359" target="_blank" >10.1021/acsomega.5c10359</a>
Alternative languages
Result language
angličtina
Original language name
Slater–Condon Rules and Spin–Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a Test Case
Original language description
Light-atom chromophores can display properties often associated with heavy-atom compounds, such as intersystem crossing, leading to phosphorescence and singlet oxygen generation, yet their use remains comparatively underexplored. Here, we report the synthesis of HM610, a derivative of the benzylidenehydrazinylthiazole light-atom chromophore backbone. Spin–orbit couplings (SOCs), computed with the sf-X2C–S-TDDFT method, follow Slater–Condon rules and predict moderate values. Trajectory surface hopping simulations further illustrate the role of dynamical effects in promoting ISC, yet these results together establish that HM610 has only limited potential as a triplet sensitizer without further structural modification, such as heavy atom substitution. Based on the benchmarked (TD)DFT protocol, a computational set studying six systematic analogues allowed us to study the influence of electron-donating (−OMe) and electron-withdrawing (−CF3) substituents on the common backbone, revealing the impact of substitution on the geometry and photophysics of light atom analogues of HM610 and paving the way for future studies where the introduction of heavy atoms and their impact on triplet sensitization by this family of chromophores can be probed.
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/GA23-06364S" target="_blank" >GA23-06364S: Excited state molecular dynamics with non-adiabatic and spin-orbit effects assisted by machine learning</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Omega
ISSN
2470-1343
e-ISSN
2470-1343
Volume of the periodical
10
Issue of the periodical within the volume
47
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
57776-57789
UT code for WoS article
001618603100001
EID of the result in the Scopus database
2-s2.0-105023478846