Synthesis, characterization and quantum chemical study of optoelectronic nature of ferrocene derivatives

  • Ahmad IrfanEmail author
  • Firas Khalil Al-Zeidaneen
  • Ishtiaq Ahmed
  • Abdullah G Al-Sehemi
  • Mohammed A Assiri
  • Sami Ullah
  • Ghulam Abbas


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, \(^{\mathrm {1}}\hbox {H NMR}\), \(^{\mathrm {13}}\hbox {C NMR}\)) and spectrometric (EI) techniques. The geometries 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.


Semiconductors ferrocenes optoelectronic properties charge transport reorganization energy frontier molecular orbitals 



We extend our appreciation to the Deanship of Scientific Research at King Khalid University (KKU) for funding this work through research groups program under grant number R.G.P.2/15/40.


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Copyright information

© Indian Academy of Sciences 2020

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of ScienceKing Khalid UniversityAbhaSaudi Arabia
  2. 2.Research Center for Advanced Materials Science (RCAMS)King Khalid UniversityAbhaSaudi Arabia
  3. 3.Institut für Anorganische Chemie, Karlsruhe Institute of TechnologyKarlsruheGermany
  4. 4.Institute for Biological Interfaces (IBG-1)Karlsruhe Institute of Technology (KIT)Eggenstein-LeopoldshafenGermany

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