Please use this identifier to cite or link to this item:
|Title:||Comparing spectroscopic and electrochemical properties of complexes of type Cp'M(eta(3)-C3H5)(CO)(2) (Cp' = Cp, Ind, Flu): A complementary experimental and DFT study|
|Author:||Goncalves, Isabel S.|
Veiros, Luis F.
Gamelas, Carla A.
Calhorda, Maria Jose
Geraldes, Carlos F. G. C.
Drew, Michael G. B.
Santos, A. Gil
Romao, Carlos C.
ORGANOMETALLIC CONFORMATIONAL EQUILIBRIA
BRIDGED HETEROBIMETALLIC COMPLEXES
CONTINUUM SOLVATION MODELS
EFFECTIVE CORE POTENTIALS
|Publisher:||ELSEVIER SCIENCE SA|
|Abstract:||A series of allyl complexes of the general formula [Cp'Mo(eta(3)-C3H5)(CO)(2)], where Cp' = Cp, CpMe, Cp*, Ind, IndMe, IndMe2, Flu, and three tungsten analogues, has been prepared and characterized by H-1, C-13, and Mo-95 NMR, cyclic voltammetry, and the structure of [IndMo(eta(3)-C3H5)(CO)(2)] was determined by Xray single crystal analysis. Two conformers, corresponding to the two extreme orientations of the allyl ligand (endo and exo), have been identified in solution by H-1 and Mo-95 NMR for all the complexes, except for [FluMo(eta(3)-C3F15)(CO)(2)], which only presents an exo conformation in solution. A Mo-95 NMR investigation also shows the influence of electron donor capability of the Cp' ligands on the Mo-95 chemical shifts of the Mo center. He I and He II photoelectron spectra probe the electron richness of the metal center and the electronic structure of the complexes. Cyclic voltammetry studies show one oxidation process, which is only reversible for the Cp derivatives. DFT calculations provided a reliable way to determine ionization energies, and reflected very well the trends of the other properties, from the Mo-95 NMR chemical shifts, to vibration frequencies, and oxidation potentials. (1) 2015 Elsevier BY. All rights reserved.|
|Appears in Collections:||CICECO - Artigos|
Files in This Item:
|Comparing spectroscopic and electrochemical properties of complexes of type Cp'M(eta(3)-C3H5)(CO)(2) (Cp' = Cp Ind Flu) A complementary experimental and DFT study_10.1016j.jorganchem.2015.04.001.pdf||1.7 MB||Adobe PDF|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.