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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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
id todo:paper_00201669_v40_n22_p5704_Wanner
record_format dspace
spelling todo:paper_00201669_v40_n22_p5704_Wanner2023-10-03T14:16:51Z EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand Wanner, M. Scheiring, T. Kaim, W. Slep, L.D. Baraldo, L.M. Olabe, J.A. Záliš, S. Baerends, E.J. iron derivative osmium derivative ruthenium derivative article calculation chemical analysis density electron spin resonance ion transport 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. Fil:Slep, L.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Baraldo, L.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Olabe, J.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00201669_v40_n22_p5704_Wanner
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic iron derivative
osmium derivative
ruthenium derivative
article
calculation
chemical analysis
density
electron spin resonance
ion transport
spellingShingle iron derivative
osmium derivative
ruthenium derivative
article
calculation
chemical analysis
density
electron spin resonance
ion transport
Wanner, M.
Scheiring, T.
Kaim, W.
Slep, L.D.
Baraldo, L.M.
Olabe, J.A.
Záliš, S.
Baerends, E.J.
EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand
topic_facet iron derivative
osmium derivative
ruthenium derivative
article
calculation
chemical analysis
density
electron spin resonance
ion transport
description 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.
format JOUR
author Wanner, M.
Scheiring, T.
Kaim, W.
Slep, L.D.
Baraldo, L.M.
Olabe, J.A.
Záliš, S.
Baerends, E.J.
author_facet Wanner, M.
Scheiring, T.
Kaim, W.
Slep, L.D.
Baraldo, L.M.
Olabe, J.A.
Záliš, S.
Baerends, E.J.
author_sort Wanner, M.
title EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand
title_short EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand
title_full EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand
title_fullStr EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand
title_full_unstemmed EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand
title_sort epr characteristics of the [(nc) 5 m(no)] 3- ions (m = fe, ru, os). experimental and dft study establishing no • as a ligand
url http://hdl.handle.net/20.500.12110/paper_00201669_v40_n22_p5704_Wanner
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