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Synthesis of Polyoxometalates-Dianhydrides Based Polyimides for Photocurrent Generation: A Combined Experimental and Computational Study

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Abstract

New 2,6-bis(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone (2Tris@PMDA) and its polymeric hybrids with Anderson polyoxometalates (DiTA@PMDA) and with Lindquist polyoxometalates (DiTL@PMDA) have been synthesized and thoroughly characterized. Using dr. Blade's approach, TiO2 based thin films of 2Tris@PMDA, DiTA@PMDA, and DiTL@PMDA have been designed to explore the adsorption study, optical activity, and photocurrent generation. The calculated electrical conductivity values for 2Tris@PMDA, DiTA@PMDA and DiTL@PMDA were 2.8 × 103 S/m−1.90 × 103 S/m, 2.7 × 103 S/m−1.7 × 103 S/m, and 2 × 103 S/m−1.65 ×103 S/m, respectively. Furthermore, computational analysis for 2Tris@PMDA, DiTA@PMDA, and DiTL@PMDA has been studied at B3LYP using 6-31 G (d, p) and LanL2DZ level of density functional theory. It indicates that the conjugation of 2Tris@PMDA with polyoxometalates makes them a suitable candidate for dye sensitized solar cell due to the charge transfer process in DiTA@PMDA and DiTL@PMDA.

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Funding

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through large group Research Project under grant number RGP.2/574/44.

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Authors and Affiliations

  1. Inorganic Research Laboratory, Institute of Chemical Sciences, Bahauddin Zakariya University, Multan, 60800, Pakistan

    Sobia Arbab, Ajaz Hussain, Muhammad Ali Khan & Hafiz Muhammad Asif

  2. Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia

    Mohammed A. Assiri & Ibrahim A. Shaaban

  3. Department of Chemistry, Allama Iqbal Open University, Islamabad, Pakistan

    Muhammad Nadeem

  4. Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, KPK, Abbottabad, 22060, Pakistan

    Khurshid Ayyub

  5. Department of Chemical Engineering Technology, Government College University, Faisalabad, 38000, Pakistan

    Muhammad Ammar

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  1. Sobia Arbab
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Contributions

The first author contributed to this manuscript's experimental work and writing-original draft. All the authors contributed to this work by investigation, visualization, review, and editing. Sobia Arbab: Conceptualization, Methodology, Writing—original draft, preparation, Writing—review & editing, Visualization. Ajaz Hussain: Characterizations, Visualization. Khurshid Ayyub: Characterizations, Visualization. Muhammad Ammar: Writing—review & editing, Visualization. Hafiz Muhammad Asif: Conceptualization, Supervision, Writing—original draft, preparation, Writing—review & editing, Funding acquisition. Muhammad Ali Khan: Writing—review & editing. Muhammad Nadeem: Characterization, software, validation. Mohammed A. Assiri: Revision and funding acquisition Ibrahim A. Shaabanb: Revision and funding acquisition

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Correspondence to Hafiz Muhammad Asif.

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Arbab, S., Hussain, A., Assiri, M.A. et al. Synthesis of Polyoxometalates-Dianhydrides Based Polyimides for Photocurrent Generation: A Combined Experimental and Computational Study. J Clust Sci 35, 1359–1374 (2024). https://doi.org/10.1007/s10876-024-02587-z

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