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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
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
Palabras clave:iron derivative; osmium derivative; ruthenium derivative; article; calculation; chemical analysis; density; electron spin resonance; ion transport
Año:2001
Volumen:40
Número:22
Página de inicio:5704
Página de fin:5707
DOI: http://dx.doi.org/10.1021/ic010452s
Título revista:Inorganic Chemistry
Título revista abreviado:Inorg. Chem.
ISSN:00201669
CODEN:INOCA
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