Computational design of a photoactive [4]catenane with cyclo[48]carbon as an electron-accepting hub

A particularly special paper for Olga Stasyuk and Anton Stasyuk — their 𝗳𝗶𝗿𝘀𝘁 𝗽𝘂𝗯𝗹𝗶𝗰𝗮𝘁𝗶𝗼𝗻 since starting their Ramón y Cajal positions at the Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC – Universidad de Zaragoza. A great way to start this new chapter!

🆕 🧾 𝘾𝙤𝙢𝙥𝙪𝙩𝙖𝙩𝙞𝙤𝙣𝙖𝙡 𝙙𝙚𝙨𝙞𝙜𝙣 𝙤𝙛 𝙖 𝙥𝙝𝙤𝙩𝙤𝙖𝙘𝙩𝙞𝙫𝙚 [𝟰]𝙘𝙖𝙩𝙚𝙣𝙖𝙣𝙚 𝙬𝙞𝙩𝙝 𝙘𝙮𝙘𝙡𝙤[𝟰𝟴]𝙘𝙖𝙧𝙗𝙤𝙣 𝙖𝙨 𝙖𝙣 𝙚𝙡𝙚𝙘𝙩𝙧𝙤𝙣-𝙖𝙘𝙘𝙚𝙥𝙩𝙞𝙣𝙜 𝙝𝙪𝙗 🧾 🆕

In this work, they have designed a cyclo[48]carbon-based [4]catenane in which PDI-based macrocycles are predicted to stabilize the elusive cyclocarbon and promote efficient photoinduced electron transfer.

We are looking forward to seeing whether these computational predictions can eventually be realized experimentally 👨‍🔬👩‍🔬

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.