Slater–Condon Rules and Spin–Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a Test Case

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11320/25:10513046

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Slater–Condon Rules and Spin–Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a Test Case

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Slater–Condon Rules and Spin–Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a Test Case

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA23-06364S" target="_blank" >GA23-06364S: Molekulová dynamika excitovaných stavů s neadiabatickými a spinorbitálními efekty s asistencí strojového učení</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

ACS Omega

ISSN

2470-1343

e-ISSN

2470-1343

Svazek periodika

10

Číslo periodika v rámci svazku

47

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

57776-57789

Kód UT WoS článku

001618603100001

EID výsledku v databázi Scopus

2-s2.0-105023478846