Abstract
Molecular mechanics methods were applied to the determination of the structure of eight-coordinate europium complexes: tris(acetylacetonato)Eu(III) trihydrate, tris(acetylacetonato) (1,10-phenanthroline)Eu(III), and tetrakis(benzoylacetonato)Eu(III). Optimization of MM2 force-field parameters and improvement of the calculation method were carried out using models of the complexes based on X-ray structural investigations. Steric ligandligand interactions in the first coordination sphere were treated as dominant for the lanthanide complexes. The major contributions to the energy are those of nonbonded 1,3-interactions between the atoms directly bound to the europium atom. The results of the calculations agree well with the crystal structures of the mentioned complexes.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1555–1559, September, 1993.
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Dubrovsky, T.B., Chudinov, A.V., Savitskii, A.P. et al. Molecular mechanical calculations of the molecular structure of eight-coordinate europium complexes. Russ Chem Bull 42, 1488–1492 (1993). https://doi.org/10.1007/BF00699179
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DOI: https://doi.org/10.1007/BF00699179