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    Twisted Bodipy Derivative: Intersystem Crossing, Electron Spin Polarization and Application As a Novel Photodynamic Therapy Reagent

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    Type
    Article
    Authors
    Dong, Yu
    Kumar, Prashant
    Maity, Partha cc
    Kurganskii, Ivan
    Li, Shujing
    Elmali, Ayhan
    Zhao, Jianzhang
    Escudero, Daniel
    Wu, Huijian
    Karatay, Ahmet
    Mohammed, Omar F. cc
    Fedin, Matvey V.
    KAUST Department
    Biological and Environmental Science and Engineering (BESE) Division
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    KAUST Solar Center (KSC)
    Physical Science and Engineering (PSE) Division
    Ultrafast Laser Spectroscopy and Four-dimensional Electron Imaging Research Group
    Date
    2021
    Embargo End Date
    2022-03-10
    Permanent link to this record
    http://hdl.handle.net/10754/668108
    
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    Abstract
    The photophysical properties of a heavy atom-free Bodipy derivative with twisted π-conjugation framework were studied. Efficient intersystem crossing (ISC. Quantum yield: 56%) and exceptionally long-lived triplet state wereobserved (4.5 ms. In solid polymer film matrix; the intrinsic triplet state lifetime in fluid solution is 197.5 μs). Time-resolved electron paramagnetic resonance (TREPR) spectroscopy and DFT computations confirmed the delocalization of triplet state on whole twisted π-conjugation framework, and the zero-field-splitting (ZFS) D parameter is D = −69.5 mT, which is smaller than the 2,6-diiodoBodipy (D = − 104.6 mT). The electron spin polarization (ESP) phase pattern of the triplet state TREPR spectrum of the twisted Bodipy is (a, a, e, a, e, e), which is different from that of 2,6-diiodoBodipy (e, e, e, a, a, a), indicates the electron spin selectivity of the ISC of the twisted structure is different from that of the spin orbital coupling effect. The computed spin-orbit coupling matrix elements (0.154 - 1.964 cm−1), together with the matched energy of the S1/Tn states, the ISC was proposed to be via S1-->T2/T3. The computational results are in agreement with the TREPR results on the electron spin selectivity (the overpopulation of the TY sublevel of the T1 state). The advantage of long-lived triplet state of twisted Bodipy was demonstrated by the efficient singlet oxygen (1O2) photosensitizing (quantum yield = 50.0%) even under severe hypoxia atmosphere (pO2 = 0.2%, v/v). High light toxicity (EC50 = 1.0 μM) and low dark toxicity (EC50 = 78.5 μM) was observed for the twisted Bodipy, cellular studies demonstrate its potential as a novel potent heavy atom-free photodynamic therapy (PDT) reagent.
    Citation
    Dong, Y., Kumar, P., Maity, P., Kurganskii, I., Li, S., Elmali, A., … Fedin, M. V. (2021). Twisted Bodipy Derivative: Intersystem Crossing, Electron Spin Polarization and Application As a Novel Photodynamic Therapy Reagent. Physical Chemistry Chemical Physics. doi:10.1039/d1cp00948f
    Sponsors
    J. Z. thanks the NSFC (U2001222, 21673031, 21761142005 and 21911530095) for financial support. M.F. thanks the Ministry of High Education and Science of Russia for access to EPR equipment. I.K. thanks RFBR (grant no. 19-29-10035) for financial support. D. E. thanks funding from KU Leuven Internal Funds.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Physical Chemistry Chemical Physics
    DOI
    10.1039/d1cp00948f
    Additional Links
    http://pubs.rsc.org/en/Content/ArticleLanding/2021/CP/D1CP00948F
    ae974a485f413a2113503eed53cd6c53
    10.1039/d1cp00948f
    Scopus Count
    Collections
    Articles; Biological and Environmental Science and Engineering (BESE) Division; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC); KAUST Solar Center (KSC)

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