ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The mechanism of the protonation of ferrocene, the simplest model for the electrophilic attack on a metallocene, has been studied extensively. However, neither experiment nor computation have reached agreement on the details of the mechanism. The different model calculations applied [Hartree–Fock, Möller–Plesset, and density functional theory (HF, MP2, and DFT) with different functionals] come to contradicting conclusions. As a complement to our previous work, we report the results obtained for neutral and protonated ferrocene using the coupled-cluster method [CCSD(T)] with polarized double- and triple-zeta basis sets. These calculations show that the metal-protonated and the agostic forms represent minima on the potential energy surface, whereas the ring-protonated form is higher in energy with no minimum structure identified. With regard to the reaction, these results indicate an exo reaction path. The CCSD(T) results are in good agreement with the predictions made by the DFT calculations, whereas the results obtained from the Hartree–Fock and MP2 computations appear to be incorrect. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1316031
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