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    Excited-state intramolecular hydrogen transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling

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    Type
    Article
    Authors
    Mohammed, Omar F. cc
    Xiao, Dequan
    Batista, Victor S.
    Nibbering, Erik Theodorus Johannes
    KAUST Department
    Chemical Science Program
    KAUST Solar Center (KSC)
    Physical Science and Engineering (PSE) Division
    Ultrafast Laser Spectroscopy and Four-dimensional Electron Imaging Research Group
    Date
    2014-04-17
    Online Publication Date
    2014-04-17
    Print Publication Date
    2014-05
    Permanent link to this record
    http://hdl.handle.net/10754/563536
    
    Metadata
    Show full item record
    Abstract
    We combine ultrafast electronic and vibrational spectroscopy and computational modeling to investigate the photoinduced excited-state intramolecular hydrogen-transfer dynamics in 1,8-dihydroxy-9,10-anthraquinone (DHAQ) in tetrachloroethene, acetonitrile, dimethyl sulfoxide, and methanol. We analyze the electronic excited states of DHAQ with various possible hydrogen-bonding schemes and provide a general description of the electronic excited-state dynamics based on a systematic analysis of femtosecond UV/vis and UV/IR pump-probe spectroscopic data. Upon photoabsorption at 400 nm, the S 2 electronic excited state is initially populated, followed by a rapid equilibration within 150 fs through population transfer to the S 1 state where DHAQ exhibits ESIHT dynamics. In this equilibration process, the excited-state population is distributed between the 9,10-quinone (S2) and 1,10-quinone (S1) states while undergoing vibrational energy redistribution, vibrational cooling, and solvation dynamics on the 0.1-50 ps time scale. Transient UV/vis pump-probe data in methanol also suggest additional relaxation dynamics on the subnanosecond time scale, which we tentatively ascribe to hydrogen bond dynamics of DHAQ with the protic solvent, affecting the equilibrium population dynamics within the S2 and S1 electronic excited states. Ultimately, the two excited singlet states decay with a solvent-dependent time constant ranging from 139 to 210 ps. The concomitant electronic ground-state recovery is, however, only partial because a large fraction of the population relaxes to the first triplet state. From the similarity of the time scales involved, we conjecture that the solvent plays a crucial role in breaking the intramolecular hydrogen bond of DHAQ during the S2/S1 relaxation to either the ground or triplet state. © 2014 American Chemical Society.
    Citation
    Mohammed, O. F., Xiao, D., Batista, V. S., & Nibbering, E. T. J. (2014). Excited-State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling. The Journal of Physical Chemistry A, 118(17), 3090–3099. doi:10.1021/jp501612f
    Sponsors
    V.S.B. acknowledges financial support by the National Science Foundation (Grant CHE 0911520) and supercomputer time from NERSC and from the High Performance Computing facilities at Yale University. We thank Dr. Alexey Gusev for allowing access to his facilities at Ultrafast Systems LLC, 1748 Independence Blvd. Bld. G, Sarasota, FL 34234, U.S.A. We also thank Dr. Allen Ricks for his help and support during conducting the time-resolved data.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry A
    DOI
    10.1021/jp501612f
    PubMed ID
    24684387
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp501612f
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Solar Center (KSC)

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