| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1337969 | Polyhedron | 2011 | 8 Pages |
Abstract
⺠Back-donation is not an important issue in these FeTIM compounds. ⺠The macrocycle total charge is correlated to the axial ligand chemical nature. ⺠The MLCT transition energy is correlated to the total charge of the macrocycle. ⺠The low spin state in these systems is stabilized by the field of the axial ligands.
Keywords
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Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
![Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe(II)TIM(X)(Y)]2+ complexes assessed by Density Functional Theory](/preview/png/1337969.png "First Page Preview: Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe(II)TIM(X)(Y)]2+ complexes assessed by Density Functional Theory")
Authors
Roberto Luiz Andrade Haiduke, Ubirajara Pereira Rodrigues-Filho,