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dc.contributor.authorYasin, Amina
dc.contributor.authorNair, Vijayakumar S.
dc.contributor.authorDevi, Assa Aravindh Sasikala
dc.contributor.authorSarkar, Shaheen M.
dc.contributor.authorHatamimoslehabadi, Maryam
dc.contributor.authorMitra, Somak
dc.contributor.authorAb Rahim, Mohd Hasbi
dc.contributor.authorLa, Jeffrey
dc.contributor.authorRoqan, Iman S.
dc.contributor.authorYusoff, Mashitah M.
dc.contributor.authorYelleswarapu, Chandra S.
dc.contributor.authorJose, Rajan
dc.date.accessioned2020-07-21T10:42:45Z
dc.date.available2020-07-21T10:42:45Z
dc.date.issued2020
dc.date.submitted2020-01-02
dc.identifier.citationYasin, 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
dc.identifier.issn2050-7526
dc.identifier.issn2050-7534
dc.identifier.doi10.1039/d0tc00369g
dc.identifier.urihttp://hdl.handle.net/10754/664324
dc.description.abstractDevelopment 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
dc.description.sponsorshipThe 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.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://xlink.rsc.org/?DOI=D0TC00369G
dc.rightsArchived with thanks to Journal of Materials Chemistry C
dc.titleMeso-Zn(ii)porphyrins of tailored functional groups for intensifying the photoacoustic signal
dc.typeArticle
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentSemiconductor and Material Spectroscopy (SMS) Laboratory
dc.identifier.journalJournal of Materials Chemistry C
dc.rights.embargodate2021-05-19
dc.eprint.versionPost-print
dc.contributor.institutionFaculty of Industrial Sciences & Technology, Universiti Malaysia Pahang 26300 Kuantan Malaysia
dc.contributor.institutionDepartment of Physics, University of Massachusetts Boston 100 Morrissey Boulevard Boston Massachusetts 02125
dc.contributor.institutionDepartment of Physics, N. S. S. College Pandalam, Pathanamthitta Dist., Kerala, 689501, India
dc.contributor.institutionNano and Molecular Systems Research Unit, University of Oulu, Oulu, Finland
dc.contributor.institutionBernal Institute, Department of Chemical Sciences, University of Limerick Castletroy Limerick Ireland
dc.identifier.volume8
dc.identifier.issue25
dc.identifier.pages8546-8559
kaust.personDevi, Assa Aravindh Sasikala
kaust.personMitra, Somak
kaust.personRoqan, Iman S.
dc.date.accepted2020-05-19
dc.identifier.eid2-s2.0-85087673429
refterms.dateFOA2020-07-22T12:20:00Z


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