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Abstract:

The reaction of Cr(CN)63- with a mixture of trans-Cr(cyclam)(OH)2Cl, Cr(cyclam)(OH)ClCl and Cr(cyclam)Cl 2Cl affords the cyanide bridged dimer, trans-HO-Cr(cyclam)-NC-Cr(CN) 5-. The tetraphenylphosphonium salt of the anion crystallizes in space group P21/n and shows a bent arrangement of the Cr1-CN-Cr2 unit with the Cr1-CN bond angle at 166.9°and CN-Cr2 at 160.32°. The Cr2-O bond, trans to the hexacyanide fragment, is very short at 1.902 . Two dimers are held together by two hydrogen bonds connecting the Cr2-OH group of each dimer with one of the NH groups of the cyclam ligand of an adjacent molecule, leading to an almost linear configuration. These dimers of dimers get packed parallel to each other, generating layers separated by the tetraphenylphosphonium cations. Four of the cyanide groups of the anion are engaged in H-bonds with the four water molecules present in the structure or with a NH group of the macrocycle of an adjacent molecule. From magnetic susceptibility measurements, the dimer was found to exhibit antiferromagnetic interaction between the Cr(iii) centers with J = -16 cm-1 (Ĥ = -2JŜAŜB). Structural and magnetic parameters have been calculated by density functional theoretical methods at the B3LYP level. The exchange coupling constant, J, calculated for the dimer at the X-ray geometry is -23.2 cm-1 which is in excellent agreement with the experimental value. © The Royal Society of Chemistry 2006.

Registro:

Documento: Artículo
Título:Exchange coupling across the cyanide bridge: Structural and DFT interpretation of the magnetic properties of a binuclear chromium(iii) complex
Autor:Alborés, P.; Slep, L.D.; Weyhermüller, T.; Rentschler, E.; Baraldo, L.M.
Filiación:Departamento de Quimica Inorganica, Analitica y Quimica Fisica, Inquimae, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires, C1428EHA, Argentina
Max-Planck-Institut für Bioanorganische Chemie, Stiftstrasse 34-36, D-45470, Mülheim a. d. Ruhr, Germany
Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg-University of Mainz, Duesbergweg 10-14, D-55128, Mainz, Germany
Palabras clave:Cyanide bridged dimer; Exchange coupling; X-ray geometry; Antiferromagnetism; Complexation; Dimers; Magnetic susceptibility; X rays; Chromium; chromium; cyanide; article; chemistry; magnetism; X ray crystallography; Chromium; Crystallography, X-Ray; Cyanides; Magnetics
Año:2006
Número:7
Página de inicio:948
Página de fin:954
DOI: http://dx.doi.org/10.1039/b508386a
Título revista:Dalton Transactions
Título revista abreviado:Dalton Trans.
ISSN:14779226
CAS:chromium, 14092-98-9, 16065-83-1, 7440-47-3; cyanide, 57-12-5; Chromium, 7440-47-3; Cyanides
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14779226_v_n7_p948_Albores

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Citas:

---------- APA ----------
Alborés, P., Slep, L.D., Weyhermüller, T., Rentschler, E. & Baraldo, L.M. (2006) . Exchange coupling across the cyanide bridge: Structural and DFT interpretation of the magnetic properties of a binuclear chromium(iii) complex. Dalton Transactions(7), 948-954.
http://dx.doi.org/10.1039/b508386a
---------- CHICAGO ----------
Alborés, P., Slep, L.D., Weyhermüller, T., Rentschler, E., Baraldo, L.M. "Exchange coupling across the cyanide bridge: Structural and DFT interpretation of the magnetic properties of a binuclear chromium(iii) complex" . Dalton Transactions, no. 7 (2006) : 948-954.
http://dx.doi.org/10.1039/b508386a
---------- MLA ----------
Alborés, P., Slep, L.D., Weyhermüller, T., Rentschler, E., Baraldo, L.M. "Exchange coupling across the cyanide bridge: Structural and DFT interpretation of the magnetic properties of a binuclear chromium(iii) complex" . Dalton Transactions, no. 7, 2006, pp. 948-954.
http://dx.doi.org/10.1039/b508386a
---------- VANCOUVER ----------
Alborés, P., Slep, L.D., Weyhermüller, T., Rentschler, E., Baraldo, L.M. Exchange coupling across the cyanide bridge: Structural and DFT interpretation of the magnetic properties of a binuclear chromium(iii) complex. Dalton Trans. 2006(7):948-954.
http://dx.doi.org/10.1039/b508386a