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Martinez Saavedra, H.H.; Franca, C.A.; Petroselli, G.; Erra-Balsells, R.; Ruiz, G.T.; Wolcan, E. "A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization" (2013) Journal of Organometallic Chemistry. 745-746:470-478
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Abstract:

A new water soluble Re(I) complex with a zwitterionic structure, Bu 4N[(bpy)Re(CO)3(dcbpy)] (where Bu = butyl; bpy = 4,4′-bipyridine; dcbpy = 2,2′-bipyridine-5,5′-dicarboxylate), was successfully synthesized and characterized by elemental analysis, 1H NMR, FTIR and ESI. Protonation studies in aqueous solutions of the Re(I) complex showed three acid-base equilibriums with pKa1 = 5.0, pKa2 = 3.0 and pKa3 = 2.0. pKa1 was assigned to the protonation equilibrium at bpy while pKa2 and pKa3 could be ascribed to protonation/deprotonation of the two carboxylates groups in the dcbpy ligand. With the aid of TD-DFT calculations the nature of the electronic transitions responsible for the pH-dependent UV-vis spectroscopy of the Re(I) complex was identified. At pH = 7 the lower energy band of the complex has MLLCTRe(CO)3→dcbpy character while at pH < 2 it switches to MLLCTRe(CO)3→bpy. This change in the nature of the lower energy band is responsible for the overall spectral changes in the 350-500 nm range after protonation of the Re(I) complex. © 2013 Elsevier B.V. All rights reserved.

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Documento: Artículo
Título:A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization
Autor:Martinez Saavedra, H.H.; Franca, C.A.; Petroselli, G.; Erra-Balsells, R.; Ruiz, G.T.; Wolcan, E.
Filiación:Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Diag. 113 y 64, B1906ZAA La Plata, Argentina
CEQUINOR (UNLP, CCT la Plata-CONICET), 47 y 115, C. C. 962, 1900 La Plata, Argentina
CIHIDECAR-CONICET, Departamento de Química Orgánica, Ciudad Universitaria, Pabellón II, 3er P., 1428 Buenos Aires, Argentina
Palabras clave:Acid-base equilibriums; MLLCT; Re(I) complex; TD-DFT; Zwitterionic; Acid-base equilibrium; MLLCT; Re complex; TD-DFT; Zwitterionic; Band structure; Protonation; Ultraviolet visible spectroscopy; Carboxylation
Año:2013
Volumen:745-746
Página de inicio:470
Página de fin:478
DOI: http://dx.doi.org/10.1016/j.jorganchem.2013.08.038
Título revista:Journal of Organometallic Chemistry
Título revista abreviado:J. Organomet. Chem.
ISSN:0022328X
CODEN:JORCA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_0022328X_v745-746_n_p470_MartinezSaavedra

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Citas:

---------- APA ----------
Martinez Saavedra, H.H., Franca, C.A., Petroselli, G., Erra-Balsells, R., Ruiz, G.T. & Wolcan, E. (2013) . A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization. Journal of Organometallic Chemistry, 745-746, 470-478.
http://dx.doi.org/10.1016/j.jorganchem.2013.08.038
---------- CHICAGO ----------
Martinez Saavedra, H.H., Franca, C.A., Petroselli, G., Erra-Balsells, R., Ruiz, G.T., Wolcan, E. "A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization" . Journal of Organometallic Chemistry 745-746 (2013) : 470-478.
http://dx.doi.org/10.1016/j.jorganchem.2013.08.038
---------- MLA ----------
Martinez Saavedra, H.H., Franca, C.A., Petroselli, G., Erra-Balsells, R., Ruiz, G.T., Wolcan, E. "A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization" . Journal of Organometallic Chemistry, vol. 745-746, 2013, pp. 470-478.
http://dx.doi.org/10.1016/j.jorganchem.2013.08.038
---------- VANCOUVER ----------
Martinez Saavedra, H.H., Franca, C.A., Petroselli, G., Erra-Balsells, R., Ruiz, G.T., Wolcan, E. A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization. J. Organomet. Chem. 2013;745-746:470-478.
http://dx.doi.org/10.1016/j.jorganchem.2013.08.038