The Ab Initio study of the structure of the [Fe2(Htrz)6(trz)3]BF4 and the [Fe4(Htrz)10(trz)5](BF4)3 complexes at the low spin and the high spin states

Abstract

The aim of this study was to determine structure of the [Fe2.(Htrz)6.(trz)3]BF4 and the [Fe4.(Htrz)10.(trz)5](BF4)3 complexes in the low spin state and high spin state Determination of the complex structure using the visualization of the results of computational chemistry calculations. The computational chemistry calculations using the function UHF and basis set 6-31G(d). The results of this study showed the distance between Fe (II) ions in the [Fe(Htrz)2(trz)]BF4 complex at the low spin (LS) and the high spin (HS) states respectively, were 3.792Å-3.839Å and 3.995Å-4.043Å. The Fe-N bond lengths on the complex at LS was 2.047Å-2.228Å and HS states was 2.140Å-2.502Å.