Norharmane rhenium(I) polypyridyl complexes: synthesis, structural and spectroscopic characterization

Mostrar todas las versiones(2)

Two novel Re(I) complexes with the general formula <i>fac</i>-[Re(CO)<sub>3</sub>(L)(nHo)]CF3<sub>3</sub>SO<sub>3</sub>, where L = 2,2’-bipyridine (bpy) or 1,10 phenanthroline (phen) and nHo (9H-pyrido[3,4-b]indole; norharmane) have been synthesized. T...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Maisuls, Iván, Wolcan, Ezequiel, Piro, Oscar Enrique, Echeverría, Gustavo Alberto, Petroselli, Gabriela, Erra Balsells, Rosa, Cabrerizo, Franco Martín, Ruiz, Gustavo Teodosio
Formato: Articulo
Lenguaje:Inglés
Publicado: 2015
Materias:
Ciencias Exactas
Química
Física
X-ray crystal structure
Quantum mechanical calculations
Re(I) polypyridyl complexes
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/102509
https://ri.conicet.gov.ar/11336/43063
http://pubs.rsc.org/en/Content/ArticleLanding/2015/DT/C5DT02790J
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-102509
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Física
X-ray crystal structure
Quantum mechanical calculations
Re(I) polypyridyl complexes
spellingShingle Ciencias Exactas
Química
Física
X-ray crystal structure
Quantum mechanical calculations
Re(I) polypyridyl complexes
Maisuls, Iván
Wolcan, Ezequiel
Piro, Oscar Enrique
Echeverría, Gustavo Alberto
Petroselli, Gabriela
Erra Balsells, Rosa
Cabrerizo, Franco Martín
Ruiz, Gustavo Teodosio
Norharmane rhenium(I) polypyridyl complexes: synthesis, structural and spectroscopic characterization
topic_facet Ciencias Exactas
Química
Física
X-ray crystal structure
Quantum mechanical calculations
Re(I) polypyridyl complexes
description Two novel Re(I) complexes with the general formula <i>fac</i>-[Re(CO)<sub>3</sub>(L)(nHo)]CF3<sub>3</sub>SO<sub>3</sub>, where L = 2,2’-bipyridine (bpy) or 1,10 phenanthroline (phen) and nHo (9H-pyrido[3,4-b]indole; norharmane) have been synthesized. The Re(I)–nHo complexes were characterized by structural X-ray diffraction, <sup>1</sup>H and <sup>13</sup>C NMR, UV-vis absorption and FT-IR spectroscopy, and by a combination of two mass spectrometry techniques, namely ESI-MS and UV-MALDI-MS. All characterizations showed that nHo is coordinated to the metal atom by the pyridine nitrogen of the molecule. X-ray structural analysis revealed that the crystal lattices for both complexes are further stabilized by a strong >N–H⋯O bond between the pyrrole NH group of the pyridoindole ligand and one oxygen atom of the trifluoromethanesulfonate counter-ion. Ground state geometry optimization by DFT calculations showed that in fluid solution the nHo ligand may rotate freely. The nature of the electronic transitions of Re(CO)<sub>3</sub>(bpy)(nHo)⁺ were established by TD-DFT calculations. The set of the most important electronic transitions present in this complex are comprised of π → π* electronic transitions centered on bpy and nHo moieties, LLCT<sub>nHo→COs</sub>, MLLCT<sub>Re(CO)<sub>3</sub>→bpy</sub> and LLCT<sub>nHo→bpy</sub> transitions. Additionally, TD-DFT calculations predict the existence of another two intense MLLCT<sub>Re(CO)<sub>3</sub>→nHo</sub> electronic transitions. Calculated UV-vis absorption spectra are in good agreement with the corresponding experimental data for the bpy-containing complex.
format Articulo
Articulo
author Maisuls, Iván
Wolcan, Ezequiel
Piro, Oscar Enrique
Echeverría, Gustavo Alberto
Petroselli, Gabriela
Erra Balsells, Rosa
Cabrerizo, Franco Martín
Ruiz, Gustavo Teodosio
author_facet Maisuls, Iván
Wolcan, Ezequiel
Piro, Oscar Enrique
Echeverría, Gustavo Alberto
Petroselli, Gabriela
Erra Balsells, Rosa
Cabrerizo, Franco Martín
Ruiz, Gustavo Teodosio
author_sort Maisuls, Iván
title Norharmane rhenium(I) polypyridyl complexes: synthesis, structural and spectroscopic characterization
title_short Norharmane rhenium(I) polypyridyl complexes: synthesis, structural and spectroscopic characterization
title_full Norharmane rhenium(I) polypyridyl complexes: synthesis, structural and spectroscopic characterization
title_fullStr Norharmane rhenium(I) polypyridyl complexes: synthesis, structural and spectroscopic characterization
title_full_unstemmed Norharmane rhenium(I) polypyridyl complexes: synthesis, structural and spectroscopic characterization
title_sort norharmane rhenium(i) polypyridyl complexes: synthesis, structural and spectroscopic characterization
publishDate 2015
url http://sedici.unlp.edu.ar/handle/10915/102509
https://ri.conicet.gov.ar/11336/43063
http://pubs.rsc.org/en/Content/ArticleLanding/2015/DT/C5DT02790J
work_keys_str_mv AT maisulsivan norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
AT wolcanezequiel norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
AT pirooscarenrique norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
AT echeverriagustavoalberto norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
AT petroselligabriela norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
AT errabalsellsrosa norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
AT cabrerizofrancomartin norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
AT ruizgustavoteodosio norharmanerheniumipolypyridylcomplexessynthesisstructuralandspectroscopiccharacterization
bdutipo_str Repositorios
_version_ 1764820441805881344

Ejemplares similares