Stacked dimers of Fe-porphyrin with hydrazine and pyrazine as linkers

Abstract

Stacking of iron-porphyrin dimers of different spin states is investigated using the dispersion corrected density functional theoretical methods. The studies showed that the dimer adopts a face centered and a slipped parallel stacking in its singlet and nonet spin states, respectively. The effect of linker on stacking revealed that hydrazine linked stacked dimer acquires an open jaw-like geometry, whereas pyrazine linked dimer leads to a symmetrical arrangement with mean planes of two rings parallel. Relative to the monomer, the absorption band of the dimer undergoes blue and red shifts in singlet and nonet spin states, respectively. © 2021 Elsevier B.V.