Exploring radical formation and ultrafast intersystem crossing in a heavy-atom-free thiophene derivative

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F10974938%3A_____%2F25%3A25_88_18" target="_blank" >RIV/10974938:_____/25:25_88_18 - isvavai.cz</a>
Alternative codes found
RIV/62156489:43210/25:43927332
Result on the web
<a href="https://doi.org/10.1039/d5cp01512j" target="_blank" >https://doi.org/10.1039/d5cp01512j</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d5cp01512j" target="_blank" >10.1039/d5cp01512j</a>

Result language
angličtina
Original language name
Exploring radical formation and ultrafast intersystem crossing in a heavy-atom-free thiophene derivative
Original language description
The photophysical study of decarboxyranelic acid (DRAc), a thiophene derivative made from strontium ranelate, shows that it can form long-lived radical cation species through a pathway involving triplet states. Femtosecond transient absorption spectroscopy and computational modeling reveal a fast intersystem crossing (ISC) process in water, with a time constant of 1.1 ps and a quantum yield of 27%. The small energy gap between the S1 and T1 states, along with the mixed pi sigma* character of the S1 state, contributes to this rapid ISC, in line with El-Sayed's rule. The results indicate that DRAc's photoreactivity is strongly influenced by the solvent: in water, the high hydrogen-bond donor capacity stabilizes the S1 state, narrows the energy gap, and creates an almost barrier-free ISC pathway. Studies using deuterated solvents show that the ISC rate increases due to stronger stabilization of the S1 state by deuterium bonds. Overall, these results make DRAc a useful model for studying heavy-atom-free molecules with efficient ISC and radical formation, with potential applications in photodynamic therapy and catalysis.
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10608 - Biochemistry and molecular biology

Project
<a href="/en/project/GM21-09692M" target="_blank" >GM21-09692M: Clarifying quantum limits in biomolecules by utilizing entangled photons generated from protein bound cofactor modeled on orange carotenoid protein</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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