The Case of Metallocene Derivatives

In this section, we draw on examples from the rich stoichiometric and catalytic chemistry of metallocenes, an area where computafirnial chemistry has played a role since the mid-1980s. This provides an ideal opportunity to show how the evolutimi of models and the availability of different methodologies have impacted on the field. 

Initial studies tested different ways to model the Cp ligand by comparing energy barriers for the H/H exchange reaction of X2MH with H2, where M = Ln and X = H, Cl, Cp, or an effective group potential, EGP [16, 23, 24]. The purpose of an EGP is to represent only the valence orbitals of a chemical group, here the Cp anion, at a low computational cost. While this approach reproduced the data for the learned system well, it has not been widely used due to the rapid increase in computational power. 

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