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dc.contributor.authorDong, Yu
dc.contributor.authorKumar, Prashant
dc.contributor.authorMaity, Partha
dc.contributor.authorKurganskii, Ivan
dc.contributor.authorLi, Shujing
dc.contributor.authorElmali, Ayhan
dc.contributor.authorZhao, Jianzhang
dc.contributor.authorEscudero, Daniel
dc.contributor.authorWu, Huijian
dc.contributor.authorKaratay, Ahmet
dc.contributor.authorMohammed, Omar F.
dc.contributor.authorFedin, Matvey V.
dc.date.accessioned2021-03-16T06:06:21Z
dc.date.available2021-03-16T06:06:21Z
dc.date.issued2021-03-10
dc.identifier.citationDong, 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
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.doi10.1039/d1cp00948f
dc.identifier.urihttp://hdl.handle.net/10754/668108
dc.description.abstractThe 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.
dc.description.sponsorshipJ. 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.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2021/CP/D1CP00948F
dc.rightsArchived with thanks to Physical Chemistry Chemical Physics
dc.titleTwisted Bodipy Derivative: Intersystem Crossing, Electron Spin Polarization and Application As a Novel Photodynamic Therapy Reagent
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentUltrafast Laser Spectroscopy and Four-dimensional Electron Imaging Research Group
dc.identifier.journalPhysical Chemistry Chemical Physics
dc.rights.embargodate2022-03-10
dc.eprint.versionPost-print
dc.contributor.institutionState Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, E-208 West Campus, 2 Ling Gong Road, Dalian 116024
dc.contributor.institutionDepartment of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium
dc.contributor.institutionInternational Tomography Center, SB RAS Institutskaya Str., 3A, and Novosibirsk State University, Pirogova str. 2, 630090 Novosibirsk, Russia.
dc.contributor.institutionSchool of Bioengineering & Key Laboratory of Protein Modification and Disease, Liaoning Province, Dalian University of Technology, Dalian, China.
dc.contributor.institutionDepartment of Engineering Physics, Faculty of Engineering, Ankara University, 06100 Beşevler, Ankara, Turkey
kaust.personMaity, Partha
kaust.personMohammed, Omar F.
dc.date.accepted2021-03-10
refterms.dateFOA2021-03-16T06:06:54Z


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