--- title: "Molecular Orbital Calculations of the Unpaired Electron Distribution and Electric Field Gradients in Divalent Paramagnetic Ir Complexes • CBPF Index" description: "CBPF INDEX es el sistema de seguimiento de la producción científica y tecnológica del CBPF. En él se puede obtener la lista de publicaciones de artículos, libros, informes técnicos, etc. de toda la comunidad del CBPF." canonical_url: "https://index.cbpf.br/es/publicacoes/6ad2a767639f62b11adbb761" locale: es meta: "og:description": "CBPF INDEX es el sistema de seguimiento de la producción científica y tecnológica del CBPF. En él se puede obtener la lista de publicaciones de artículos, libros, informes técnicos, etc. de toda la comunidad del CBPF." "og:image": "https://index.cbpf.br/_og/d/c_Item%2Ctitulo_Molecular%2BOrbital%2BCalculations%2Bof%2Bthe%2BUnpaired%2BElectron%2BDistribution%2Band%2BElectric%2BField%2BGradients%2Bin%2BDivalent%2BParamagnetic%2BIr%2BComplexes%2Ctipo_~Tm90YSBkZSBGw61zaWNh%2Ccor_~I2E4MmMwMA%2Cautores_~Uy5SLiBOb2d1ZWlyYTsgTi5WLiBWdWdtYW47IEQuIEd1ZW56YnVyZ2Vy%2Cdetalhe_1988%2Csecao_Publicaciones%2Cp_Ii9lcy9wdWJsaWNhY29lcy82YWQyYTc2NzYzOWY2MmIxMWFkYmI3NjEi%2Cs_0fUiciMbQQFr737d.png" "og:image:height": "600" "og:image:type": image/png "og:image:width": "1200" "og:title": "Molecular Orbital Calculations of the Unpaired Electron Distribution and Electric Field Gradients in Divalent Paramagnetic Ir Complexes • CBPF Index" "twitter:image": "https://index.cbpf.br/_og/d/c_Item%2Ctitulo_Molecular%2BOrbital%2BCalculations%2Bof%2Bthe%2BUnpaired%2BElectron%2BDistribution%2Band%2BElectric%2BField%2BGradients%2Bin%2BDivalent%2BParamagnetic%2BIr%2BComplexes%2Ctipo_~Tm90YSBkZSBGw61zaWNh%2Ccor_~I2E4MmMwMA%2Cautores_~Uy5SLiBOb2d1ZWlyYTsgTi5WLiBWdWdtYW47IEQuIEd1ZW56YnVyZ2Vy%2Cdetalhe_1988%2Csecao_Publicaciones%2Cp_Ii9lcy9wdWJsaWNhY29lcy82YWQyYTc2NzYzOWY2MmIxMWFkYmI3NjEi%2Cs_0fUiciMbQQFr737d.png" --- > Index of every page on this site: [llms.txt](https://index.cbpf.br/llms.txt) **Nota de Física****Publicado** # **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 [**Descargar PDF **0,9 MB](https://index.cbpf.br/files/publicacao/6ad2a767639f62b11adbb761/pdf) [**Contactar al responsable**](mailto:apub@cbpf.br?subject=Molecular%20Orbital%20Calculations%20of%20the%20Unpaired%20Electron%20Distribution%20and%20Electric%20Field%20Gradients%20in%20Divalent%20Paramagnetic%20Ir%20Complexes) ## **Datos de la publicación**
Autores
S.R. Nogueira; N.V. Vugman; D. Guenzburger
Tipo
Nota de Física
Estado
Publicado
Fecha de publicación
1988
Descripción
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.
Año
1988
Número
CBPF-NF-062/88
Vínculo con tesis
No
Vínculo con beca
No
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