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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Received: 13 September 1999 / Accepted: 3 February 2000 / Published online: 19 April 2000
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Rabbe, C., Mikhalko, V. & Dognon, J. Ab initio calculations with effective core potentials on trivalent lanthanide–terpyridine complexes. Theor Chem Acc 104, 280–283 (2000). https://doi.org/10.1007/s002140000119
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DOI: https://doi.org/10.1007/s002140000119