بررسي دوپايايي حاصل از انتقال بار درون مولكولي در كمپلكس دوهسته اي ترانس-ترانس [(SeCN)2(bpym)Fe-bpym-Co(bpym)(NCSe)2]+1

In this study, bistability of the trans-trans iron-cobalt binuclear complex [(SeCN)2(bpym)FeII/III-bpym-CoIII/II(bpym)(NCSe)2]+1, arising from intramolecular charge transfer (IMCT) between the two halves of the complex, is studied computationally at the theoretical level of (TD)DFT-UB3LYP/cc-PVDZ[LanL2DZ]. Within this framework, the energy, molecular geometry, atomic charges, vibrational spectra, an‎d UV-Vis spectra of these complexes were investigated. The results of this study indicate that both oxidation states, [FeII-CoIII]+1 an‎d [FeIII-CoII]+1, of this binuclear complex are stable. Furthermore, the stability of the trans-trans structures of these complexes was found to be lower than the stability of their cis-cis isomers, which were studied an‎d reported in the PhD thesis of Mrs. Kobra Salabat. Analysis of the calculated energies revealed that the trans-trans complexes investigated in this study exhibit greater relative stability in the high-spin electronic state compared to the low-spin electronic state. Changes in the optimized geometry an‎d electric charge distribution confirm bistability, which is induced by intramolecular charge transfer in this binuclear complexe. In this charge transfer process, the oxidation state of the binuclear complex is changed from [FeII-CoIII]+1 to [FeIII-CoII]+1. Additionally, UV-Vis spectral analysis demonstrated that the mononuclear iron an‎d cobalt complexes, constituting the binuclear complex, in their both oxidation states possess a strong absorption peak in the UV region an‎d a weak absorption peak in the visible region. However, the binuclear complexes lack absorption in the UV region, an‎d their absorption peaks are shifted to longer wavelengths.

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