Production, optical characterization and DFT analysis of a nanofiber structure of a new pyridinylcarbonylquinoline: Synthesis and photovoltaic application

This paper attempts to show a correlation between the structure of a novel quinolone deriva-tive and the optical applications of the prepared devices. Currently, 6-ethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carboxaldehyde ( 1 ) reacted with 5-amino-2,4-dihydro-3H-pyrazol-3-one ( 2 ) affording the novel 5-(1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-hydroxy-1H-pyrazolo[3,4-b]pyridine (EHQPP). Density function theory (DFT) and TD-DFT/ B3LYP were used to generate the EHQPP's unique simulation properties, with a baseline group of 6-311 ++ G . (d, p). Scanning electron mi-croscopy analysis was used to analyze the topography of EHQPP structure. TD-DFT was used to analyze the electronic parameters such as HOMO and LUMO energies, and other important geometrical parame-ters. Using Gaussian software, the PES technique was used to confirm the structural integrity of EHQPP, and the computational results revealed that the stable structure of EHQPP is conformer I , which has the lowest energy. The energy gap of EHQPP is found to be a direct allowed type with value of 2.75 eV. The films of EHQPP may be a possibility for optoelectronic applications due to their unique photolumines-cence and absorption capabilities. Furthermore, the J-V characteristics of the EHQPP film-based devices were studied in the dark and under varied illuminations, yielding a unique response to incident light, indicating that the developed devices might be used for solar cell applications. (c) 2022 Elsevier B.V. All rights reserved.