Abstract:
The g factor components of [(NC) 5 M(NO)] 3- were calculated by relativistic density functional calculations, including spin-orbit coupling. The calculated values are in good agreement with previous (M = Fe) and new experimental results (M = Ru, Os). Spin-orbit coupling effects are particularly strong for the osmium system. Whereas M II -NO-is the most appropriate formulation describing the spin distribution, there is substantial contribution (ca. 25%) from the metal to the singly occupied MO in each case.
Registro:
Documento: |
Artículo
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Título: | EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand |
Autor: | Wanner, M.; Scheiring, T.; Kaim, W.; Slep, L.D.; Baraldo, L.M.; Olabe, J.A.; Záliš, S.; Baerends, E.J. |
Filiación: | Institut für Anorganische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70550 Stuttgart, Germany Departamento de Química Inorgánica, Analítica y Química Física (Inquimae), Facultad de Ciencias Exactas y Naturales, UBA, Pabellón 2, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejŝkova 3, CZ-18223 Prague, Czech Republic Afdeling Theoretische Chemie, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, Netherlands
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Palabras clave: | iron derivative; osmium derivative; ruthenium derivative; article; calculation; chemical analysis; density; electron spin resonance; ion transport |
Año: | 2001
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Volumen: | 40
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Número: | 22
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Página de inicio: | 5704
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Página de fin: | 5707
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DOI: |
http://dx.doi.org/10.1021/ic010452s |
Título revista: | Inorganic Chemistry
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Título revista abreviado: | Inorg. Chem.
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ISSN: | 00201669
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CODEN: | INOCA
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00201669_v40_n22_p5704_Wanner |
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Citas:
---------- APA ----------
Wanner, M., Scheiring, T., Kaim, W., Slep, L.D., Baraldo, L.M., Olabe, J.A., Záliš, S.,..., Baerends, E.J.
(2001)
. EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand. Inorganic Chemistry, 40(22), 5704-5707.
http://dx.doi.org/10.1021/ic010452s---------- CHICAGO ----------
Wanner, M., Scheiring, T., Kaim, W., Slep, L.D., Baraldo, L.M., Olabe, J.A., et al.
"EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand"
. Inorganic Chemistry 40, no. 22
(2001) : 5704-5707.
http://dx.doi.org/10.1021/ic010452s---------- MLA ----------
Wanner, M., Scheiring, T., Kaim, W., Slep, L.D., Baraldo, L.M., Olabe, J.A., et al.
"EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand"
. Inorganic Chemistry, vol. 40, no. 22, 2001, pp. 5704-5707.
http://dx.doi.org/10.1021/ic010452s---------- VANCOUVER ----------
Wanner, M., Scheiring, T., Kaim, W., Slep, L.D., Baraldo, L.M., Olabe, J.A., et al. EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand. Inorg. Chem. 2001;40(22):5704-5707.
http://dx.doi.org/10.1021/ic010452s