Host−guest interactions in the C$_{59}$N$^•$$\subset$[10]CPP supramolecular radical

Tanuma, Yuri (avtor), Anézo, Bastien (avtor), Knaflič, Tilen (avtor), Volkmann, Jannis (avtor), Wegner, Hermann A. (avtor), Sideri, Ioanna K. (avtor), Tagmatarchis, Nikos (avtor), Ewels, Christopher Paul (avtor), Arčon, Denis (avtor)

A remarkable stability of a supramolecular radical comprising an azafullerene (C$_{59}$N$^•$) radical sterically protected by a [10]cycloparaphenylene ([10]CPP) nanoring, C$_{59}$N$^•$$\subset$[10]CPP, has recently been observed by various experimental probes. In order to investigate the host−guest interaction in these supramolecular complexes, we carried out electron paramagnetic resonance (EPR) measurements, theoretically supported by density functional theory (DFT) calculations. The continuous wave (CW) EPR spectrum shows the presence of two active spin components: C$_{59}$N$^•$$\subset$[10]CPP monomers that can in certain cases polymerize into oligomeric radicals. Two- and three-pulse electron spin echo envelope modulation (ESEEM) measurements allow for determination of experimental hyperfine coupling constants for $^{13}$C and $^1$H atoms and also show the strong coupling to the $^{14}$N atom adjacent to the radical C of the azafullerene. These experimental hyperfine coupling constants reasonably agree with those calculated for the DFT optimized supramolecular structures. The results are consistent with a small spin delocalization from the guest (C$_{59}$N$^•$) to the host ([10]CPP), thereby explaining weak but non-negligible interaction between them. Our study demonstrates that ESEEM experiments in alliance with DFT computations can offer valuable insights into the radical host−guest structures.

• Jezik: Angleški jezik
• Ključne besede: physical chemistry, carbon, chemical structure, electron paramagnetic resonance spectroscopy, energy levels, quantum mechanics
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FMF - Fakulteta za matematiko in fiziko
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2025
• Št. strani: Str. 9057-9065
• Številčenje: Vol. 129, iss. 19
• PID: 20.500.12556/RUL-169266
• UDK: 544
• ISSN pri članku: 1932-7447
• DOI: 10.1021/acs.jpcc.4c07474
• COBISS.SI-ID: 236551683
• Datum objave v RUL: 21.05.2025

Gradivo je del revije

• Naslov: The journal of physical chemistry. C
• Založnik: American Chemical Society
• ISSN: 1932-7447
• COBISS.SI-ID: 28455429

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: fizikalna kemija