Computational study of [(phenanthroline)2FeII/III–(terephthalate)–CoIII/II(phenanthroline)2]3+ binuclear complex

  • Hossein ShiraniEmail author
  • Hassan Sabzyan
Original Research


Bistability of the proposed [(phenanthroline)2FeII/III–(terephthalate)–CoIII/II(phenanthroline)2]3+ binuclear complex, arising from intramolecular FeII/III ↔ CoIII/II charge transfer, is investigated based on energetics, geometries, atomic charges, electric polarizabilities, and IR and UV-Vis spectra obtained computationally at (TD)DFT-B3LYP/LANL2DZ level of theory. Two distinct stable states are obtained which have different characteristics, including structures, charge distributions, and spectroscopic properties. Also, the well-defined first-order saddle point obtained between these two states using the QST3 search method, having a 1.182 eV activation (barrier) energy for the FeIICoIII → FeIIICoII reaction, furthermore approves bistability in this complex. This value of activation energy suggests that switching between the two charge distribution states FeII–CoIII and FeIII–CoII in this complex may be induced by electric field and/or infrared radiation, and thus, it can be candidate as an infrared radiation- or electric field-driven molecular two-state switch.


Bistability Binuclear complex Iron Cobalt Phenanthroline (TD)B3LYP/LanL2DZ 



Supports from the Islamic Azad University in the form of research facilities are appreciated.

Conflict of interest

The authors declare that they have no conflict of interest.


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Authors and Affiliations

  1. 1.Department of Chemistry, College of Science, Arak BranchIslamic Azad UniversityArakIran
  2. 2.Department of ChemistryUniversity of IsfahanIsfahanIran

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