Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study

The electronic structure of binuclear diruthenium tetracarboxylates, in both the divalent Ru2II,II(O2CR)4 and the mixed-valent Ru2II,III(O2CR)4X (X = anion) states is studied by means of ZINDO/S-MRCI and DFT calculations. Both methods predict a (π*)2(δ*)2 ground-state configuration for the divalent...

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Autores principales: Estiú, G., Cukiernik, F.D., Maldivi, P., Poizat, O.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00201669_v38_n13_p3030_Estiu
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00201669_v38_n13_p3030_Estiu2023-10-03T14:16:49Z Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study Estiú, G. Cukiernik, F.D. Maldivi, P. Poizat, O. The electronic structure of binuclear diruthenium tetracarboxylates, in both the divalent Ru2II,II(O2CR)4 and the mixed-valent Ru2II,III(O2CR)4X (X = anion) states is studied by means of ZINDO/S-MRCI and DFT calculations. Both methods predict a (π*)2(δ*)2 ground-state configuration for the divalent species, contrary to the (π*)3(δ*)1 previously predicted by SCF-Xα calculations, but in agreement with magnetic measurements that show a strong Zero Field Splitting. © 1999 American Chemical Society. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00201669_v38_n13_p3030_Estiu
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The electronic structure of binuclear diruthenium tetracarboxylates, in both the divalent Ru2II,II(O2CR)4 and the mixed-valent Ru2II,III(O2CR)4X (X = anion) states is studied by means of ZINDO/S-MRCI and DFT calculations. Both methods predict a (π*)2(δ*)2 ground-state configuration for the divalent species, contrary to the (π*)3(δ*)1 previously predicted by SCF-Xα calculations, but in agreement with magnetic measurements that show a strong Zero Field Splitting. © 1999 American Chemical Society.
format JOUR
author Estiú, G.
Cukiernik, F.D.
Maldivi, P.
Poizat, O.
spellingShingle Estiú, G.
Cukiernik, F.D.
Maldivi, P.
Poizat, O.
Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study
author_facet Estiú, G.
Cukiernik, F.D.
Maldivi, P.
Poizat, O.
author_sort Estiú, G.
title Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study
title_short Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study
title_full Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study
title_fullStr Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study
title_full_unstemmed Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study
title_sort electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: a theoretical and experimental study
url http://hdl.handle.net/20.500.12110/paper_00201669_v38_n13_p3030_Estiu
work_keys_str_mv AT estiug electronicmagneticandspectroscopicpropertiesofbinucleardirutheniumtetracarboxylatesatheoreticalandexperimentalstudy
AT cukiernikfd electronicmagneticandspectroscopicpropertiesofbinucleardirutheniumtetracarboxylatesatheoreticalandexperimentalstudy
AT maldivip electronicmagneticandspectroscopicpropertiesofbinucleardirutheniumtetracarboxylatesatheoreticalandexperimentalstudy
AT poizato electronicmagneticandspectroscopicpropertiesofbinucleardirutheniumtetracarboxylatesatheoreticalandexperimentalstudy
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