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Inorganic Chemistry
Volumn 47, Issue 23, 2008, Pages 11154-11165
Tricarbonyl rhenium(I) complexes containing a bridging 2,5-diphenyl-1,3,4- oxadiazole ligand: Structural, spectroscopic, electrochemical, and computational characterization
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EID: 57949098874     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic801447z     Document Type: Article
Times cited : (18)
References (64)
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    • An aluminum derivative, analogous to Alq3, had been reported some times ago, which contains a κ2N,O cyclometalated phenolate oxadiazole: Wang, J. F, Jabbour, G. E, Mash, E. A, Anderson, J, Zhang, Y, Lee, P. A, Armstrong, N. R, Peyghambarian, N. Adv. Mater. 1999, 11, 1266-1269
    • 2N,O cyclometalated phenolate oxadiazole: Wang, J. F.; Jabbour, G. E.; Mash, E. A.; Anderson, J.; Zhang, Y.; Lee, P. A.; Armstrong, N. R.; Peyghambarian, N. Adv. Mater. 1999, 11, 1266-1269.
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    • A cyclomanganated complex has also been reported: Michon, C.; Djukic, J.-P.; Pfeffer, M.; Gruber-Kyritsakas, N.; De Cian, A. J. Organomet. Chem. 2007, 692, 1092-1098.
    • A cyclomanganated complex has also been reported: Michon, C.; Djukic, J.-P.; Pfeffer, M.; Gruber-Kyritsakas, N.; De Cian, A. J. Organomet. Chem. 2007, 692, 1092-1098.
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    • The 1H NMR analysis (in THF-d8) of the lemon yellow precipitate revealed that it was constituted by complex 1 only. Contrary to what occurred in the reaction with pyridazine, no tetranuclear clusters with spiked-triangular skeleton have been detected as intermediates. At further variance, the tetranuclear square clusters, which were the main products in the reactions with pyridazine, in this case were formed only in traces. The main byproducts (less than 5, of the reaction with ppd have been identified, on the basis of their NMR signals, as the cis and trans isomers (ratio ca. 1:2) of the triangular cluster [Re 3(μ-H)3(CO)9(μ-ppd)(ppd- κN3, The formulation of these byproducts has been confirmed by their preparation through the reaction of the triangular cluster [Re3(μ3-H)(μ-H)3(CO)9, with CF3SO
    • 3H in the presence of 2 equiv of ppd. A full characterization of these species and the study of their properties are in progress.
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    • CCDC-695237-95239 contain the crystallographic data for 1-3, Crystallographic Data Centre
    • CCDC-695237-95239 contain the crystallographic data for 1-3. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre (www.ccdc.cam.ac.uk).
    • These data can be obtained free of charge from The Cambridge
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    • s-symmetrical structure, as confirmed by the computational study.
    • s-symmetrical structure, as confirmed by the computational study.
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    • 4th ed, Lund, H, Hammerich, O, Eds, Dekker: New York, and references therein
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    • Moreover, the very small variation of the reduction potentials with increasing ligand electronegativity is contrary to the trend expected from the inductive effect of the hydrido and chloro ligands, confirming that metal orbitals are not involved in the reduction
    • Moreover, the very small variation of the reduction potentials with increasing ligand electronegativity is contrary to the trend expected from the inductive effect of the hydrido and chloro ligands, confirming that metal orbitals are not involved in the reduction.
  • 39
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    • For complex 3, a small, irregular reduction peak connected with the oxidation peak is observed at a distance of about 0.3 V. Its features suggest accumulation on the electrode surface of the product of a chemical reaction following the electron loss. It is worthwhile comparing this case with the analogous phthalazine complex 3phal, which gives a perfectly reversible bielectronic peak (working at 2 V s-1, red line in Figure 3, gradually losing its chemical reversibility at lower scan rates. Now, the increasing competition of the chemical step with decreasing scan rate (such as in the 0.2 V s-1 characteristics, black line) results in a decreasing regular return peak and an increasing irregular one in the same position as in the ppd complex case, corresponding to the reduction of the locally accumulated product of the chemical reaction
    • -1 characteristics, black line) results in a decreasing "regular" return peak and an increasing "irregular" one (in the same position as in the ppd complex case), corresponding to the reduction of the locally accumulated product of the chemical reaction.
  • 40
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    • Mean and maximum absolute deviations in bond distances (1.7 and 3.7 pm) and bond angles (0.7° and 2.3°) are small, particularly if the standard deviations of the experimental data are taken into account
    • Mean and maximum absolute deviations in bond distances (1.7 and 3.7 pm) and bond angles (0.7° and 2.3°) are small, particularly if the standard deviations of the experimental data are taken into account.
  • 41
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    • Higher energy conformers belonging to different point groups have been characterized for 1 and 3 (see the Experimental Section).
    • Higher energy conformers belonging to different point groups have been characterized for 1 and 3 (see the Experimental Section).
  • 42
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    • s-symmetric structure in which one of the two phenyl rings lays on a plane orthogonal to the oxadiazole ring.
    • s-symmetric structure in which one of the two phenyl rings lays on a plane orthogonal to the oxadiazole ring.
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    • prep,L. Zhang, J.; Frenking, G. Chem. Phys. Lett. 2004, 394, 120-125.
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    • A list of molecular orbital energies for the oxadiazole ligand and the three rhenium complexes 1-3 can be found in Table S2 (Supporting Information).
    • A list of molecular orbital energies for the oxadiazole ligand and the three rhenium complexes 1-3 can be found in Table S2 (Supporting Information).
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    • s symmetry) on the computed HOMO and LUMO energy, HOMO-LUMO energy gap, excitation energy, and oscillator strength for the π-π* transition can be found in the Supporting Information (Table S3 and Figures S2 and S3). Similar computations, albeit limited to the HOMO-LUMO gap, can be found in ref 21.
    • s symmetry) on the computed HOMO and LUMO energy, HOMO-LUMO energy gap, excitation energy, and oscillator strength for the π-π* transition can be found in the Supporting Information (Table S3 and Figures S2 and S3). Similar computations, albeit limited to the HOMO-LUMO gap, can be found in ref 21.
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    • In Table 5, two entries are listed in correspondence to the transition since, mainly for the dichloro derivative 3, a phenyl ring centered orbital of a″ symmetry (HOMO - 8), lying close to the HOMO - 6 (a″), contributes to these type of transitions. A complete list of the contribution of singly excited configurations to all the electronic transitions described in the text can be found in the Supporting Information (Table S4).
    • In Table 5, two entries are listed in correspondence to the transition since, mainly for the dichloro derivative 3, a phenyl ring centered orbital of a″ symmetry (HOMO - 8), lying close to the HOMO - 6 (a″), contributes to these type of transitions. A complete list of the contribution of singly excited configurations to all the electronic transitions described in the text can be found in the Supporting Information (Table S4).
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    • π-π* = 294 nm (4.22 eV), f = 0.97.
    • π-π* = 294 nm (4.22 eV), f = 0.97.
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    • Called PBE1PBE in Gaussian: (a) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 111, 6158-6170.
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