Computational Study of Structure and Stability of Polymeric Complexes of [Fe4(Htrz)8(trz)4]4+ and [Fe4(Htrz)12]8+

The computational study of iron(II) 1,2,4-4Htriazole complexes was performed to determine structure and stability of [Fe4(Htrz)8(trz)4]4+and [Fe4(Htrz)12]8+ complexes. The computations utilized HartreeFock (HF) and Density Functional Theory (DFT) with UHF, B3LYP, and TPSSh methods and 3-21G, 6-31G(d), and TZVP basis sets. The calculation resulted in the predicted structure of [Fe4(Htrz)8(trz)4]4+ and [Fe4(Htrz)12]8+ polymeric complexes. No experimental data are available for these structure, however, the predicted structures are similar to Cu(II) complexes. The energy difference using TPSSh and TZVP for [Fe4(Htrz)8(trz)4]4+complex was -9285.974kJ/mole and for [Fe4(Htrz)12]8+ complex was -3501.534kJ/mole. The deprotonated complexes of iron(II) 1,2,4-4H triazole are predicted more stable than the protonated ones.