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Molecular mechanics calculations of β‐diketonate, aqua, and aqua‐β‐diketonate complexes of lanthanide ions using Gillespie–Kepert model
Author(s) -
Razumov Michael G.,
Melnikov Vladimir L.,
Pletnev Igor V.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(20010115)22:1<38::aid-jcc5>3.0.co;2-r
Subject(s) - lanthanide , chemistry , coordination number , bond length , polyhedron , valence (chemistry) , ion , chelation , crystallography , force field (fiction) , computational chemistry , molecular geometry , molecule , geometry , physics , inorganic chemistry , mathematics , crystal structure , quantum mechanics , organic chemistry
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