Topic
Kepert model
About: Kepert model is a research topic. Over the lifetime, 2 publications have been published within this topic receiving 5 citations.
Papers
TL;DR: In this paper, a version of molecular mechanics based on the Gillespie-Kepert model of coordination bonds "repulsion" is applied to lanthanide complexes, and force field parameters are developed that describe the structure of β-diketonate, aqua, and mixed aqua-β-dikketonate complexes with good accuracy.
Abstract: A version of molecular mechanics based on the Gillespie–Kepert model of coordination bonds “repulsion” is applied to lanthanide complexes. The force field parameters are developed that describe the structure of β‐diketonate‐, aqua‐, and mixed aqua‐β‐diketonate complexes with good accuracy; the same parameters are applicable to various coordination numbers/polyhedra. For the aqua complexes, typical root‐mean‐square deviation (calculated vs. X‐ray experimental values) is 0.02 Å in Ln–O bond lengths and 2.0° in O–Ln–O valence angles. For most of the other compounds, the same precision is achieved in coordination bond lengths, while 3.5° is a typical precision for coordination bond angles. Calculations successfully reproduce the puckering of the β‐diketonate chelate rings, as well as the relative stability of isomers for a representative example. © 2000 John Wiley & Sons, Inc. J Comput Chem 22: 38–50, 2001
5 citations
TL;DR: In this article, a new approach combining the molecular mechanics (MM) method and the Gillespie-Kepert model was applied to calculate the geometry and strain energy of zinc(II) and cadmium(II), with amino-and pyridyl-containing ligands.
Abstract: A new approach combining the molecular mechanics (MM) method and the Gillespie-Kepert model was applied to calculate the geometry and strain energy of zinc(II) and cadmium(II) complexes with amino- and pyridyl-containing ligands. High accuracy of calculations of the geometry was demonstrated for more than 20 complexes of these metals. Typical r.m.s. deviations between the calculated and experimental values (X-ray diffraction analysis) were 0.02 A for bond lengths, 2° for bond angles, and 4° for torsion angles. The size-match selectivity of several macrocycles and polydentate open-chain ligands was studied. Correlations between the calculated strain energies of metal complexes and the experimental values of their stability constants and enthalpies of formation are discussed.
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2001 | 1 |
| 1997 | 1 |