ferrocene MO - David Grauer November 9 2007 Gaussian03...

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David Grauer November 9, 2007 Gaussian03 Calculations Gaussian03 Calcuations for the physical characterization of ferrocene and ferrocinium Data Parameter Ferrocene D5d Ferrocene D5h Ferrocinium D5d Ferrocinium D5h Total Energy (a.u.) -1650.58040953 -1650.58081709 -1650.32218280 -1650.32230996 Imaginary Freq. 1 0 1 0 First Vibration (Hz) -24.6448 26.8708 -13.4688 16.2777 C-C Bond Length (ang.) 1.43515 1.43562 1.43578 1.43789 C-H Bond Length (ang.) 1.07878 1.07872 1.07887 1.07881 Cp-Fe Bond Length (ang.) 1.69269 1.68275 1.71305 1.70668 C-C-C Bond Angle 108.00000 108.00000 108.00000 108.00000 C-C-H Bond Angle 125.99930 125.99753 125.99976 125.99730 C-C-C-C Dihedral 0 0 0 0 C-C-C-H Dihedral 179.59037 179.22896 179.76073 179.19365 Ferrocene has a lower total energy for both conformations due the fact that the rings are closer together leading to more orbital overlap between the iron and the two rings. In each case, the D5d conformation has slightly higher energy than the D5d conformation. This small difference could be due to better orbital overlap during the eclipsed conformation in comparison to the staggered conformation. This better overlap could be in competition with a degree of steric hindrance derived from the eclipsed conformation, but that hindrance would only be slight.
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