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    Meso-Zn(ii)porphyrins of tailored functional groups for intensifying the photoacoustic signal

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    TC-ART-01-2020-000369.R1 (1).pdf
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    1.284Mb
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    Description:
    Accepted manuscript
    Embargo End Date:
    2021-05-19
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    Type
    Article
    Authors
    Yasin, Amina
    Nair, Vijayakumar S.
    Devi, Assa Aravindh Sasikala cc
    Sarkar, Shaheen M.
    Hatamimoslehabadi, Maryam
    Mitra, Somak cc
    Ab Rahim, Mohd Hasbi
    La, Jeffrey
    Roqan, Iman S. cc
    Yusoff, Mashitah M.
    Yelleswarapu, Chandra S.
    Jose, Rajan cc
    KAUST Department
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Semiconductor and Material Spectroscopy (SMS) Laboratory
    Date
    2020
    Embargo End Date
    2021-05-19
    Submitted Date
    2020-01-02
    Permanent link to this record
    http://hdl.handle.net/10754/664324
    
    Metadata
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    Abstract
    Development of efficient molecular photoacoustic contrast agents plays a significant role in next generation biomedical imaging techniques. This article demonstrates a design criterion for small molecules to exhibit a large photoacoustic effect by density functional theory (DFT) and its experimental validation. The method relies on controlling the effect of resonating structures on the vibrational energies of small molecules such that rapid thermalization pathways exist near higher-order unoccupied molecular orbitals. A series of Zn(ii)porphyrin derivatives (Por-Cn-RAm, where n = 12 or 8 and m = 1-4) is designed as a model system by DFT and demonstrated a systematic variation in the absorption coefficients of C-H vibrational modes occurring in the high-frequency spectral region. A systematic decrease in absorption coefficients was observed, and therefore a similar variation in the photoacoustic signals is predicted. To validate the theoretical results, four Zn(ii)porphyrin based molecules showing a systematic variation in absorption coefficients, viz.Por-C12-RA1, Por-C12-RA2, Por-C12-RA3, and Por-C8-RA4, are synthesized in good yields (40-70%) and their optoelectronic properties are systematically studied and the effect of resonating structures in these molecules in determining the vibrational energies is discussed. The theoretical predictions are validated by photoacoustic coefficient measurements and photoacoustic tomography. The photoacoustic coefficients and tomographic intensities decreased in the order Por-C12-RA1 > Por-C12-RA2 > Por-C12-RA3 > Por-C8-RA4, as predicted by DFT. A large photoacoustic coefficient is observed for Por-C12-RA1, which is superior to that of existing small molecules. Besides offering a superior molecule for photoacoustic tomography, the present criterion adopted here would enable the design of simpler molecules with superior photoacoustic and other nonlinear optical properties. This journal is
    Citation
    Yasin, A., Nair, V. S., Assa Aravindh, S., Sarkar, S. M., Hatamimoslehabadi, M., Mitra, S., … Jose, R. (2020). Meso-Zn(ii)porphyrins of tailored functional groups for intensifying the photoacoustic signal. Journal of Materials Chemistry C, 8(25), 8546–8559. doi:10.1039/d0tc00369g
    Sponsors
    The support of the Ministry of Higher Education Malaysia (Ref. code: FRGS/1/2019/STG01/UMP/01/1; UMP Ref. RDU 1901215) is gratefully acknowledged. A. Yasin would like to acknowledge the Post-Doctoral Fellowship from UMP. The Gaussian technical support team is acknowledged for their suggestions during various stages of this work.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Journal of Materials Chemistry C
    DOI
    10.1039/d0tc00369g
    Additional Links
    http://xlink.rsc.org/?DOI=D0TC00369G
    ae974a485f413a2113503eed53cd6c53
    10.1039/d0tc00369g
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program

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