Structures of lanthanide shift reagent complexes by molecular mechanics computations

Douglas J. Brecknell, Douglas J. Raber, David M. Ferguson

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


Molecular mechanics calculations have been applied to the structure determination of 7-coordinate lanthanide complexes. To circumvent problems in defining oxygen-lanthanide-oxygen bond angles, the energy of angle deformations at the metal center are not evaluated explicitly. Instead the standard approach to molecular mechanics calculations is modified by including 1,3-nonbonded interactions between atoms that are both bonded to the metal center. Geometry optimization for two known lanthanide complexes afforded structures that are in reasonable agreement with X-ray crystal structures, and small discrepancies are attributed to cyrstal packing forces.

Original languageEnglish (US)
Pages (from-to)343-351
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Issue number3-4
StatePublished - Oct 1985


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