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The adjacent oxygen atoms of the β-diketonato ligand were joined to two cobalt atoms occupying cis positions. These results showed that there is some variation in calculated bond lengths around the cobalt (Co−N and Co−O) and the Rac skeleton (O–C and C–C). Slight elongation of hexafluoro β-diketononato ring bonds in 39c as well as the Co–Ohfac coordination bond was a result of the electron-withdrawing effect of the −CF3 groups that lower the negative charge density on the oxygen donors, decreasing the basicity of β-diketone38 .

B corresponding chemical shifts are presented in Table 7. There is satisfactory agreement between the experimental and the GIAO-DFT computational results and the largest differences between experimental and calculated shifts were ±2 ppm: these results allowed Hilmersson to propose that the GIAO-DFT method can become invaluable as an independent parameter for resonance assignments of complicated structures and aggregates involving organolithium compounds62 . Szczecinski and coworkers67 have recently performed 1 H, 13 C NMR and computational DFT studies on the structure of 2-acylcyclohexane-1,3-diones and their lithium sodium and potassium salt enolates (51a–c) in solution.

While the surface relaxation effects were found to be negligible for acetone, they appear to be larger for 2-propenol, and allowing the surface to relax changes the qualitative description of the enolization process since in this case an enolate species was found to be adsorbed on the surface. C C C C C C O O Mg Mg (21) (22) 12 Luis R. Domingo and Juan Andr´es The enol form of 3-acetoacetyl-7-methyl-2H ,5H -pyrano(4,3-b)pyran-2,5-dione was studied by Fery-Forgues, Lavabre and Rochal28 both spectroscopically and theoretically using semiempirical PM3 calculations.

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