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Title: Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies
Authors: Phung, Quan
Vancoillie, Steven
Delabie, Annelies
Pourtois, Geoffrey
Pierloot, Kristine # ×
Issue Date: Jun-2012
Publisher: Springer-Verlag
Series Title: Theoretical Chemistry Accounts vol:131 pages:1238-1238_9
Abstract: RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl
pyrrolyl ruthenium) complexes are used in ruthenium
(Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2).
While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2).
ISSN: 1432-881X
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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