Comprehensive study on pyrano[3,2-c]quinoline-based indole: Synthesis, characterization, and potential for optoelectronic and photovoltaic applications
•Spectral and elemental analyses validated IHMPQ's structure.•DFT /B3LYP predicted IHMPQ's traits with 6–311++ G(d, p).•IHMPQ films show promise in optoelectronics, with unique PL and Abs. properties.•J-V characteristics explored IHMPQ device responses to varied lighting.•IHMPQ's dist...
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Published in | Journal of molecular structure Vol. 1312; p. 138660 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
15.09.2024
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Subjects | |
Online Access | Get full text |
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Summary: | •Spectral and elemental analyses validated IHMPQ's structure.•DFT /B3LYP predicted IHMPQ's traits with 6–311++ G(d, p).•IHMPQ films show promise in optoelectronics, with unique PL and Abs. properties.•J-V characteristics explored IHMPQ device responses to varied lighting.•IHMPQ's distinct light response hints at its possible utilization in solar cells.
The target indolylidenehydrazinylidenemethyl-pyrano[3,2-c]quinoline (IHMPQ) was synthesized and characterized. The DFT/ B3LYP approach using the 6–311++G(d,p) basis set was used to carry out the quantum computational calculations. The energy values of certain quantum chemical properties were calculated. The molecular electrostatic potential (MEP) and non-linear optical (NLO) characteristics are investigated. The Fukui function was used to forecast the reactive sites for electrophilic and nucleophilic attack using Mulliken population analysis. The calculated NMR chemical shifts were compared to experimental results. Furthermore, the study assessed the drug-likeness of the current compounds and discovered that they adhered to Lipinski's rule of five, making them appropriate for the development of oral drugs. Scanning electron microscopy was used to analyze the topography of the IHMPQ structure. The experimental results revealed a direct allowed energy gap, with values of 2.01 eV and 3.3 eV. Notably, IHMPQ films exhibit remarkable photoluminescence and absorption properties, suggesting their suitability for optoelectronic applications. Moreover, the investigation into the J-V characteristics of IHMPQ film-based devices under diverse illuminations unveiled a distinct response to incident light. This suggests the potential utility of these devices in solar cell applications.
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ISSN: | 0022-2860 |
DOI: | 10.1016/j.molstruc.2024.138660 |