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Density functional calculations of the geometries, electronic structures, and spectral properties of a series of iron(II) and ruthenium(II) complexes with 4,4´,4´,4´´-substituted 2,2´:6´2´´:6´´,2´´´-quaterpyridines were carried out. A high-spin state is characteristic… Click to show full abstract
Density functional calculations of the geometries, electronic structures, and spectral properties of a series of iron(II) and ruthenium(II) complexes with 4,4´,4´,4´´-substituted 2,2´:6´2´´:6´´,2´´´-quaterpyridines were carried out. A high-spin state is characteristic of the iron(II) complexes with Cl–, NO–, CNS–, and I– as axial ligands while a low-spin state is characteristic of the iron(II) complex with a CN– axial ligand. Calculations of the complexes with the nitroxide ligand predict intense absorption in a wide wavelength range up to the IR region.
Journal Title: Russian Chemical Bulletin
Year Published: 2017
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