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: Slep, Leonardo Daniel, Baraldo Victorica, Luis Mario, Olabe Iparraguirre, Jose Antonio
Publicado: 2001
Materias:
iron derivative
osmium derivative
ruthenium derivative
article
calculation
chemical analysis
density
electron spin resonance
ion transport
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00201669_v40_n22_p5704_Wanner
http://hdl.handle.net/20.500.12110/paper_00201669_v40_n22_p5704_Wanner
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00201669_v40_n22_p5704_Wanner
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spelling paper:paper_00201669_v40_n22_p5704_Wanner2023-06-08T14:40:30Z EPR characteristics of the [(NC) 5 M(NO)] 3- ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO • as a Ligand Slep, Leonardo Daniel Baraldo Victorica, Luis Mario Olabe Iparraguirre, Jose Antonio 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. 2001 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00201669_v40_n22_p5704_Wanner 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
Slep, Leonardo Daniel
Baraldo Victorica, Luis Mario
Olabe Iparraguirre, Jose Antonio
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.
author Slep, Leonardo Daniel
Baraldo Victorica, Luis Mario
Olabe Iparraguirre, Jose Antonio
author_facet Slep, Leonardo Daniel
Baraldo Victorica, Luis Mario
Olabe Iparraguirre, Jose Antonio
author_sort Slep, Leonardo Daniel
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
publishDate 2001
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00201669_v40_n22_p5704_Wanner
http://hdl.handle.net/20.500.12110/paper_00201669_v40_n22_p5704_Wanner
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