Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree—Fock calculations
✍ Scribed by Pavel Jungwirth; Dominique Stussi; Jacques Weber
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 535 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The gas-phase protonation mechanism of ferrocene is investigated using an effective potential describing electrostatic, polarization and short-range repulsion energy components. The parameters of the potential are deduced from a least-squares tit to energy profiles calculated using local-spin density or Hartree-Fock methods. It is shown that this model, which provides a clear physical interpretation, leads to a good description of this reaction mechanism. In addition, a molecular dynamics simulation of ferrocene based on an intramolecular force field developed in this work is presented.