Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer

Zalibera, Michal; Ziegs, Frank; Schiemenz, Sandra; Dubrovin, Vasilii; Lubitz, Wolfgang; Savitsky, Anton; Deng, Shihu M.; Wang, Xue-Bin; Avdoshenko, Stanislav M.; Popov, Alexey A.

doi:10.1039/d0sc07045a

Title: Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer

Journal Article · Fri Apr 30 00:00:00 EDT 2021 · Chemical Science

DOI:https://doi.org/10.1039/d0sc07045a· OSTI ID:1813584

^[1]; Ziegs, Frank ^[2]; Schiemenz, Sandra ^[2];

^[2];

^[3]; Savitsky, Anton ^[4]; Deng, Shihu M. ^[5];

^[5];

^[2];

^[2]

Slovak Univ. of Technology, Bratislava (Slovakia); Max Planck Inst. for Chemical Energy Conversion, Ruhr (Germany)
Leibniz Inst. for Solid State and Materials Research, Dresden (Germany)
Max Planck Inst. for Chemical Energy Conversion, Ruhr (Germany)
Max Planck Inst. for Chemical Energy Conversion, Ruhr (Germany); Technical Univ. Dortmund (Germany)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

We report on the discovery and detailed exploration of the unconventional photo-switching mechanism in metallofullerenes, in which the energy of the photon absorbed by the carbon cage π-system is transformed to mechanical motion of the endohedral cluster accompanied by accumulation of spin density on the metal atoms. Comprehensive photophysical and electron paramagnetic resonance (EPR) studies augmented by theoretical modelling are performed to address the phenomenon of the light-induced photo-switching and triplet state spin dynamics in a series of Y_xSc_3-xN@C₈₀ (x = 0–3) nitride clusterfullerenes. Variable temperature and time-resolved photoluminescence studies revealed a strong dependence of their photophysical properties on the number of Sc atoms in the cluster. All molecules in the series exhibit temperature-dependent luminescence assigned to the near-infrared thermally-activated delayed fluorescence (TADF) and phosphorescence. The emission wavelengths and Stokes shift increase systematically with the number of Sc atoms in the endohedral cluster, whereas the triplet state lifetime and S₁–T₁ gap decrease in this row. For Sc₃N@C₈₀, we also applied photoelectron spectroscopy to obtain the triplet state energy as well as the electron affinity. Spin distribution and dynamics in the triplet states are then studied by light-induced pulsed EPR and ENDOR spectroscopies. The spin–lattice relaxation times and triplet state lifetimes are determined from the temporal evolution of the electron spin echo after the laser pulse. Well resolved ENDOR spectra of triplets with a rich structure caused by the hyperfine and quadrupolar interactions with ¹⁴N, ⁴⁵Sc, and ⁸⁹Y nuclear spins are obtained. The systematic increase of the metal contribution to the triplet spin density from Y₃N to Sc₃N found in the ENDOR study points to a substantial fullerene-to-metal charge transfer in the excited state. These experimental results are rationalized with the help of ground-state and time-dependent DFT calculations, which revealed a substantial variation of the endohedral cluster position in the photoexcited states driven by the predisposition of Sc atoms to maximize their spin population.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; German Research Foundation (DFG); Slovak Research and Development Agency; Slovak Scientific Grant Agency VEGA; Max Planck Society

Grant/Contract Number:: AC05-76RL01830; APVV-17-0513; APVV-19-0024; 1/0466/18; PO 1602/5-1; PO 1602/6-1

OSTI ID:: 1813584

Report Number(s):: PNNL-SA-159013

Journal Information:: Chemical Science, Vol. 12, Issue 22; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Photophysics Modulation in Photoswitchable Metal–Organic Frameworks Rice, Allison M.; Martin, Corey R.; Galitskiy, Vladimir A. Chemical Reviews https://doi.org/10.1021/acs.chemrev.9b00350	journal	October 2019
Visible-Light Photoexcited Electron Dynamics of Scandium Endohedral Metallofullerenes: The Cage Symmetry and Substituent Effects Wu, Bo; Hu, Jiahua; Cui, Peng Journal of the American Chemical Society, Vol. 137, Issue 27 https://doi.org/10.1021/jacs.5b03612	journal	July 2015
Substituent effects in a series of 1,7-C60(RF)2 compounds (RF = CF3, C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): electron affinities, reduction potentials and E(LUMO) values are not always correlated Kuvychko, Igor V.; Whitaker, James B.; Larson, Bryon W. Chemical Science, Vol. 3, Issue 5 https://doi.org/10.1039/c2sc01133f	journal	January 2012
A Strongly Emitting Liquid-Crystalline Derivative of Y ₃ N@C ₈₀ : Bright and Long-Lived Near-IR Luminescence from a Charge Transfer State Toth, Kalman; Molloy, Jennifer K.; Matta, Micaela Angewandte Chemie International Edition, Vol. 52, Issue 47 https://doi.org/10.1002/anie.201305536	journal	October 2013
Time-Resolved Thermally Activated Delayed Fluorescence in C ₇₀ and 1,2-C ₇₀ H ₂ Bachilo, Sergei M.; Benedetto, Angelo F.; Weisman, R. Bruce The Journal of Physical Chemistry A, Vol. 104, Issue 48 https://doi.org/10.1021/jp002742k	journal	December 2000
A Metallofullerene Electron Donor that Powers an Efficient Spin Flip in a Linear Electron Donor–Acceptor Conjugate Rudolf, Marc; Feng, Lai; Slanina, Zdenek Journal of the American Chemical Society, Vol. 135, Issue 30 https://doi.org/10.1021/ja403763e	journal	July 2013
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996

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