Structural Chemistry

, Volume 7, Issue 2, pp 153–165 | Cite as

An investigation of methods for the application of molecular mechanics to lanthanide complexes

  • Joanne Beech
  • Michael G. B. Drew
  • Philip B. Leeson
Article

Abstract

Methods are described for molecular mechanics calculations on lanthanide complexes. The irregularity of the coordination spheres of these metals necessitate special treatment in a molecular mechanics force field. Three different methods for treating the metal coordination sphere in the complexes are evaluated. In the first method, we include bond stretch terms between metal and donor atoms and 1,3 interactions between donor atoms. The second method utilizes a nonbonded potential between metal atoms and donor atoms to determine the geometry of the coordination sphere, and the third method involves coulombic interactions as well as a nonbonded potential to describe the van der Waals interactions. Evaluations of the three methods have been carried out by calculating the r.m.s. deviations between experimental structures and minimized structures. Results indicate that it is possible to achieve good agreement by all three methods, but that the second method provides the most consistent results, as well as being relatively straightforward to paramaterize.

Key words

Molecular mechanics lanthanide complexes coulombic interactions nonbonded potential 

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Copyright information

© Plenum Publishing Corporation 1996

Authors and Affiliations

  • Joanne Beech
    • 1
    • 2
  • Michael G. B. Drew
    • 1
  • Philip B. Leeson
    • 1
  1. 1.Department of ChemistryThe UniversityWhiteknightsUK
  2. 2.AWE plcAldermastonUK

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