Abstract
The powder form of the new indole derivative 4-(((3-chloro-1H-indol-2-yl) methylene) amino) phenol [Indol4Ap] was synthesized and subsequently converted to a thin film [Indol-4Ap]TF using the Sol-Gel spin coating technique. Numerous characterization techniques, including Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR), X-ray diffraction (XRD), and ultraviolet-visible (UV-Vis) optical spectroscopy were used to characterize [Indol-4Ap]TF. Additionally, using density functional theory (DFT), optimization tvia TD-DFTD/ Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP) was developed. The DFT calculations accurately matched the observed NMR and FTIR spectra and validated the molecular structure of the examined materials. The average crystallite size of [Indol-4Ap]TF, as determined by XRD calculations, is 12.02 nm. The optical properties of the films were determined using optical absorbance spectrophotometric measurements in the 200-800 nm wavelength range. The optical energy bandgaps computed using Tauc's equation for the [Indol4Ap]TF are 3.152 and 2.751 eV, respectively. Whereas the [Indol-4Ap]iso has a bandgap of 3.074 eV as determined by TD-DFT/DMol3. The optical characteristics predicted by CASTEP in TD-DFT are in excellent agreement with the experimental values. The investigated compound has a large optical energy bandgap which is advantageous for some energy storage applications.