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New polynuclear Mo-Fe complexes with ferrocenylamidobenzimidazole ligands

AuthorsMartinho, Paulo N.; Quintal, Susana; Costa, Paulo J.; Losi, Serena; Félix, Vitor; Gimeno, M. Concepción ; Laguna, Antonio ; Drew, Michael G. B.; Zanello, Piero; Calhorda, Maria José
KeywordsMoII complexes
Ferrocenyl ligands
Polynuclear complexes
DFT calculations
Issue DateAug-2006
CitationEuropean Journal of Inorganic Chemistry (20): 4096-4103 (2006)
AbstractThe reaction between [Mo(3-C3H5)(CO)2(NCMe)2Br] (1) and the ferrocenylamidobenzimidazole ligands FcCO(NH2benzim) (L1) and (FcCO)2(NHbenzim) (L2) led to a binuclear (2) and a trinuclear (3) Mo-Fe complex, respectively. The single-crystal X-ray structure of [Mo(3-C3H5)(CO)2(L2)Br] [L2 = {[(5-C5H5)Fe(5-C5H4CO)]2(2-NH-benzimidazolyl)}] shows that L2 is coordinated to the endo Mo(3-C3H5)(CO)2 group in a 2-N,O-bidentate chelating fashion whereas the MoII centre displays a pseudooctahedral environment with Br occupying an equatorial position. Complex 2 was formulated as [Mo(3-C3H5)(CO)2(L1)Br] on the basis of a combination of spectroscopic data, elemental analysis, conductivity and DFT calculations. L1 acts as a 2-N,N-bidentate ligand. In both L1 and L2, the HOMOs are mainly localised on iron while the C=O bond(s) contribute to the LUMO(s) and the next highest energy orbitals are Fe-allyl antibonding orbitals. When the ligands bind to Mo(3-C3H5)(CO)2Br, the greatest difference is that Mo becomes the strongest contributor to the HOMO. Electrochemical studies show that, in complex 2, no electronic interaction exists between the two ferrocenyl ligands and that the first electron has been removed from the MoII-centred HOMO.
Description8 pages, 2 tables, 7 figures, 1 scheme.
Publisher version (URL)http://dx.doi.org/10.1002/ejic.200600296
Appears in Collections:(ICMA) Artículos
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