Design and Synthesis of Novel Indole and Carbazole Based Organic Dyes for Dye Sensitized Solar Cells: Theoretical Studies by DFT/TDDFT

Abstract

We herein report the design and synthesis of three new indole and carbazole based dyes (D1, D2 and D3) with a donor-(pspacer)-acceptor (D-p-A) configuration with N-methylindole and carbazole as donors, barbituric acid and N-acyloxindole as acceptors/anchoring groups. DFT calculations of three dyes D1, D2 and D3 by using the B3LYP/6-31 + G(d) basis set provided the optimized ground-state molecular geometries. Theoretical light harvesting efficiencies (LHE), of all the dyes were studied by time dependent density functional theory (TD-DFT) method in order to shed the light on how the p-conjugation order influence the performance of the dyes. Along with the TD-DFT calculations photophysical and electrochemical properties of the dyes were investigated by UV spectroscopy and cyclic voltammetry (CV), which indicates that D3 could show the best performance among the three dyes.[a] S.

The ESIPT-Steered Molecular Chameleon for Cations and Anions Based on Alizarin and Alizarin-S: A Comparative Study

“…A large volume of colorimetric and fluorometric probes for anions such as fluoride (F-), cyanide (CN-), acetate (AcO-), dihydrogen phosphate (H 2 PO 4 − ), hydroxide (OH-) and others have been developed. Hydroxide ions play a very significant role in environmental and physiological systems, thus monitoring its concentration in these systems must be highly prioritized [27][28][29][30][31][32][33][34][35][36][37]. Moreover, the presence of soft (donor) atoms such as oxygen from hydroxyl and quinone groups of the carboxylic ring raises the prospect of dual sensing, for both cations and anions, which stems from the presence of both, the anion receptors (-OH) and the cationphilic groups, through coordination induced interaction [38][39][40][41].…”