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Ab initio calculations with effective core potentials on trivalent lanthanide-terpyridine complexes

Abstract : The electronic structures of complexes of terpyridine (tpy) with trivalent lanthanides (Ln) were calculated using ab initio methods with effective core potentials at Hartree–Fock and post-Hartree–Fock levels of theory. The quasirelativistic large-core (with 4f electrons included in the core) pseudopotentials of the Stuttgart group were chosen for the Ln atoms. The variation of several properties of the Ln(tpy)3+ complexes was studied for the whole Ln series. It was shown that there was a monotonous variation for all properties (geometrical and energetic) along the Ln series, except for Mulliken charges on the metal atom. Calculations were performed on three complexes of known solid-state structure. The difference between experimental and calculated geometries is discussed; for all structures, it is found to be lower than 0.2 Å. In all cases, the relative order from one complex to another is conserved.
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https://hal-cea.archives-ouvertes.fr/cea-03239118
Contributor : Catherine Rabbe <>
Submitted on : Friday, May 28, 2021 - 4:30:23 PM
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C. Rabbe, V. Mikhalko, J. Dognon. Ab initio calculations with effective core potentials on trivalent lanthanide-terpyridine complexes. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2000, 104 (3-4), pp.280-283. ⟨10.1007/S002140000119⟩. ⟨cea-03239118⟩

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