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

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.