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      https://www.ias.ac.in/article/fulltext/boms/043/0045

    • Keywords

       

      Semiconductors; ferrocenes; optoelectronic properties; charge transport; reorganization energy; frontier molecular orbitals.

    • Abstract

       

      Two new ferrocene derivatives N-(2-hydroxy-5-methylphenyl) ferrocylideneamine (Fe1) and N-(2-hydroxy-5-chlorophenyl) ferrocylideneamine (Fe2) have been synthesized to study the effect on electronic, optical and charge transfer properties while changing the electron donating group with electron withdrawing group. The synthesized compounds were characterized by different spectroscopic (FTIR, UV–Vis, ${}^1$H NMR, ${}^{13}$C NMR) and spectrometric (EI) techniques. Thegeometries for ground and excited states were optimized by density functional theory (DFT/B3lyp/6-31G$^{**}$, LANL2DZ) and time-dependent DFT (TD-B3lyp/6-31G$^{**}$, LANL2DZ) levels, respectively. The absorption, fluorescence and phosphorescence spectra were estimated using TD-B3LYP and TD-wB97XD functionals and 6-31G$^{**}$ basis set for C, H, N, O and LANL2DZ for Fe atoms in dichloromethane.

    • Author Affiliations

       

      AHMAD IRFAN1 2 FIRAS KHALIL AL-ZEIDANEEN3 ISHTIAQ AHMED4 ABDULLAH G AL-SEHEMI1 MOHAMMED A ASSIRI1 SAMI ULLAH1 GHULAM ABBAS3

      1. Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
      2. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
      3. Institut für Anorganische Chemie, Karlsruhe Institute of Technology, Engesserstrasse 15, 76131 Karlsruhe, Germany
      4. Institute for Biological Interfaces (IBG-1), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz, 76344 Eggenstein-Leopoldshafen, Germany
    • Dates

       
  • Bulletin of Materials Science | News

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