| dc.creator | Martínez Saavedra, Héctor Hernando | |
| dc.creator | Franca, Carlos Alberto | |
| dc.creator | Petroselli, Gabriela | |
| dc.creator | Erra-Balsells, Rosa | |
| dc.creator | Ruiz, Gustavo Teodosio | |
| dc.creator | Wolcan, Ezequiel | |
| dc.date | 2013-11 | |
| dc.date | 2023-04-13T18:31:23Z | |
| dc.date.accessioned | 2023-07-15T10:09:44Z | |
| dc.date.available | 2023-07-15T10:09:44Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/151450 | |
| dc.identifier | issn:0022-328X | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/7490818 | |
| dc.description | A new water soluble Re(I) complex with a zwitterionic structure, Bu₄N[(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. | |
| dc.description | Centro de Química Inorgánica | |
| dc.description | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | |
| dc.format | application/pdf | |
| dc.format | 470-478 | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by/4.0/ | |
| dc.rights | Creative Commons Attribution 4.0 International (CC BY 4.0) | |
| dc.subject | Ciencias Exactas | |
| dc.subject | Química | |
| dc.subject | Re(I) complex | |
| dc.subject | Zwitterionic | |
| dc.subject | MLLCT | |
| dc.subject | TD-DFT | |
| dc.subject | Acidebase equilibriums | |
| dc.title | A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization | |
| dc.type | Articulo | |
| dc.type | Articulo | |
