Scientific article

DFT calculations of the binding energy of metallocenes

Published inChemical physics letters, vol. 281, no. 1-3, p. 226-232
Publication date1997

As recently reported by Klopper and Lüthi, there is a discrepancy between experiment and high-level quantum chemical calculations as to the value of the heterolytic metal–ligand bond disruption enthalpy of ferrocene. Indeed their ab initio calculations lead to a best estimate of 655 kcal/mol, whereas the experimental value is 635 kcal/mol. We report here results obtained using density functional theory. In addition to ferrocene, other metallocenes such as vanadocene, manganocene, nickelocene and ruthenocene, have also been investigated. Gradient-based corrections are crucial for a quantitative description of bond dissociation, our best estimate for ferrocene being 663 kcal/mol.

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Citation (ISO format)
MAYOR-LOPEZ, Maria José, WEBER, Jacques. DFT calculations of the binding energy of metallocenes. In: Chemical physics letters, 1997, vol. 281, n° 1-3, p. 226–232. doi: 10.1016/S0009-2614(97)01214-1

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