Diaqua(2,6-diacetylpyridine bis semicarbazone)iron(II)

The pentagonal-bipyramidal (PBP) complex diaqua(2, 6-diacetylpyridine bis semicarbazone) (DAPSC)iron(2) can serve as an intermediate neglect of differential overlap model for the optimum geometry examination of PBP structures. The geometry optimization calculations have shown the presence of singlet, triplet and quintet spin states. The quintet spin state, which features the lowest overall energy, exhibits bond distances and associated angles that are consistent with previously derived results. In addition, the reproducibility of the DAPSC ligand's planarity indicates that the PBP structure is in its empirical form.