![Computational design of a photoactive [4]catenane with cyclo[48]carbon as an electron-accepting hub](https://inma.unizar-csic.es/wp-content/uploads/1787572709482.jpeg)
Una publicación especialmente significativa para Olga Stasyuk y Anton Stasyuk: se trata de su primera publicación científica desde que se incorporaron al Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC – Universidad de Zaragoza, con sus contratos Ramón y Cajal.
🆕 🧾 𝘾𝙤𝙢𝙥𝙪𝙩𝙖𝙩𝙞𝙤𝙣𝙖𝙡 𝙙𝙚𝙨𝙞𝙜𝙣 𝙤𝙛 𝙖 𝙥𝙝𝙤𝙩𝙤𝙖𝙘𝙩𝙞𝙫𝙚 [𝟰]𝙘𝙖𝙩𝙚𝙣𝙖𝙣𝙚 𝙬𝙞𝙩𝙝 𝙘𝙮𝙘𝙡𝙤[𝟰𝟴]𝙘𝙖𝙧𝙗𝙤𝙣 𝙖𝙨 𝙖𝙣 𝙚𝙡𝙚𝙘𝙩𝙧𝙤𝙣-𝙖𝙘𝙘𝙚𝙥𝙩𝙞𝙣𝙜 𝙝𝙪𝙗 🧾 🆕
En este trabajo, han diseñado un [4]catenano basado en ciclo[48]carbono, en el que se prevé que macrociclos basados en PDI estabilicen el esquivo ciclocarbono y favorezcan una transferencia electrónica fotoinducida eficiente.
Estamos deseando comprobar si estas predicciones computacionales pueden llegar a materializarse experimentalmente. 👨🔬👩🔬
Computational design of a photoactive [4]catenane with cyclo[48]carbon as an electron-accepting hub
DOI: 10.1016/j.jphotochem.2026.117626
Journal of Photochemistry & Photobiology, A: Chemistry, 483 (2027), 117626, 20th Aug. 2026
Olga A. Stasyuk, Anton J. Stasyuk
Abstract:
Cyclocarbons are among the most elusive carbon allotropes, and their integration into functional photochemical systems remains a major challenge. Here, we present a computational design of a photoactive cyclo[48]carbon [4]catenane in which supramolecular encapsulation by PDI-based macrocycles is predicted to stabilize cyclo[48]carbon and enable efficient photoinduced electron transfer. Molecular dynamics and electronic-structure calculations reveal several conformers, all exhibiting nearly complete photoinduced electron transfer (≈0.9e) from PDI-CP to C48. The calculated kinetics indicate that charge separation occurs on the tens-of-picoseconds timescale, substantially faster than charge recombination. Radiative decay of the bright locally excited state and intersystem crossing proceed on the nanosecond timescale and therefore unlikely to compete with charge separation. These results identify the proposed C48·3(PDI-CP) [4]catenane as a promising cyclocarbon-based donor-acceptor architecture for photoinduced electron transfer and provide a foundation for its future experimental realization.
