EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand

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 stro...

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Detalles Bibliográficos
Autores principales: Wanner, M., Scheiring, T., Kaim, W., Slep, L.D., Baraldo, L.M., Olabe, J.A., Záliš, S., Baerends, E.J.
Formato: JOUR
Materias:
iron derivative
osmium derivative
ruthenium derivative
article
calculation
chemical analysis
density
electron spin resonance
ion transport
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00201669_v40_n22_p5704_Wanner
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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.

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