By Gould R.F. (ed.)
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Since a systematic study of this point is still missing, we investigated the performances of different computational approaches through geometry optimizations of the species with different pure and hybrid DFT functionals, and at the HF and MP2 level of theory. The main geometrical parameters are reported in Table 1. With the exception of the HF structure, in all cases the bond is bent away from the local symmetry axis. When this deviation is larger, no agostic interactions were found, whereas to smaller values of the angle (see Figure 4) a interaction is associated.
Of the five frontier orbitals, the most important to the following discussion are the three low-lying and orbitals reported in Figure 2. All three orbitals have significant extent in the yz plane, which corresponds to the plane defining the equatorial belt of the metallocene. The orbital is chiefly in character, while the two orbitals in addition to contribution from the and orbitals contain s and contributions. The orbital resembles a orbital and is directed along the y axis, while the orbital is the highest in energy between the three orbitals, and points along the z axis.
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