Nota de FísicaPublicado
Molecular Orbital Calculations of the Unpaired Electron Distribution and Electric Field Gradients in Divalent Paramagnetic Ir Complexes
S.R. Nogueira; N.V. Vugman; D. Guenzburger
1988
Dados da publicação
- Autores
- S.R. Nogueira; N.V. Vugman; D. Guenzburger
- Tipo
- Nota de Física
- Status
- Publicado
- Data de publicação
- 1988
- Descrição
- Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions <math>[Ir (CN)_5]^{3-}\,\!</math>, <math>[Ir (CN)_5C\ell]^{4-}\,\!</math> and <math>[Ir(CN)_4C\ell_2]^{4-}\,\!</math>. Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands.
- Ano
- 1988
- Número
- CBPF-NF-062/88
- Vínculo com tese
- Não
- Vínculo com bolsa
- Não