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

IF 3.6 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Journal of Cluster Science Pub Date : 2024-03-13 DOI:10.1007/s10876-024-02587-z

Sobia Arbab, Ajaz Hussain, Mohammed A. Assiri, Muhammad Nadeem, Khurshid Ayyub, Muhammad Ammar, Muhammad Ali Khan, Hafiz Muhammad Asif, Ibrahim A. Shaaban

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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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用于产生光电流的聚氧化金属酸盐-二酐基聚酰亚胺的合成：实验与计算相结合的研究

摘要新型 2,6-双(1,3-二羟基-2-(羟甲基)丙-2-基)吡咯并[3,4-f]异吲哚-1,3,5,7(2H,6H)-四酮(2Tris@PMDA)及其与安德森聚氧金属酸盐(DiTA@PMDA)和林奎斯特聚氧金属酸盐(DiTL@PMDA)的聚合物杂化物已被合成并进行了全面表征。利用 Blade 博士的方法，设计了基于 TiO2 的 2Tris@PMDA、DiTA@PMDA 和 DiTL@PMDA 薄膜，以探索吸附研究、光学活性和光电流生成。计算得出的 2Tris@PMDA、DiTA@PMDA 和 DiTL@PMDA 的电导率值分别为 2.8 × 103 S/m-1.90×103S/m、2.7 × 103 S/m-1.7 × 103 S/m 和 2 × 103 S/m-1.65 ×103 S/m。此外，还在 B3LYP 下使用 6-31 G (d, p) 和 LanL2DZ 密度泛函理论水平对 2Tris@PMDA、DiTA@PMDA 和 DiTL@PMDA 进行了计算分析。结果表明，由于 DiTA@PMDA 和 DiTL@PMDA 中的电荷转移过程，2Tris@PMDA 与聚氧化金属酸盐的共轭使它们成为染料敏化太阳能电池的合适候选材料。图表摘要

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来源期刊

Journal of Cluster Science 化学-无机化学与核化学

CiteScore

6.70

自引率

0.00%

发文量

166

审稿时长

3 months

期刊介绍： The journal publishes the following types of papers: (a) original and important research; (b) authoritative comprehensive reviews or short overviews of topics of current interest; (c) brief but urgent communications on new significant research; and (d) commentaries intended to foster the exchange of innovative or provocative ideas, and to encourage dialogue, amongst researchers working in different cluster disciplines.