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Synthesis, structural, TD-DFT, and optical characteristics of indole derivatives

Research Authors
N. Almutlaq a,1 , Mahmoud M. Elshanawany b,1 , Mostafa Sayed c,d , Osama Younis c,* , Mostafa Ahmed c , Josef Wachtveitl b , Markus Braun b , Mahmoud S. Tolba c , Ahmed F. Al-Hossainy c,**, Amina A. Abozeed e
Research Abstract

New compounds of (E)-1-(3-chloro-1H-indol-2-yl)-N-(4-methoxyphenyl)methanimine [Indol-M] and (E)-1-(4- (((3-chloro-1H-indol-2-yl)methylene)amino)phenyl)ethan-1-one [Indol-A] were synthesized and subsequently converted to thin films via physical vapor deposition technique. Numerous characterization techniques were used including FTIR, nuclear magnetic resonance, X-ray diffraction, scanning electron microscope, and optical spectroscopy. Additionally, the optimization using TD-DFTD/Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP) was performed. The XRD and FTIR spectra recorded experimentally were confirmed by TDDFT calculations, proving their molecular structure. As determined by XRD, the crystallite size of [Indol-M]TF and [Indol-A]TF is 72.26 and 62.05 nm, respectively. SEM image depicts a one-dimensional morphological structure made up of tightly packed nanorods. The direct optical energy bandgaps computed using Tauc’s equation for the [Indol-M]TF and [Indol-A]TF are 4.49 eV and 3.31 eV, respectively. As predicted by CASTEP TDDFT, the optical properties agree well with the experimental values. [Indol-M]TF and [Indol-A]TF present good candidates for optoelectronics and solar cell applications

Research Date
Research Department
Research Journal
Current Applied Physics
Research Publisher
Current Applied Physics
Research Vol
45
Research Year
2023
Research Pages
86-98