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Molecular mechanics modeling of organic backbone of metal‐free and coordinated ligands
Author(s) -
Bol Johan E.,
Buning Christian,
Comba Peter,
Reedijk Jan,
Ströhle Marc
Publication year - 1998
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/(sici)1096-987x(19980415)19:5<512::aid-jcc4>3.0.co;2-p
Subject(s) - molecular mechanics , chemistry , computational chemistry , molecular dynamics
A new molecular mechanics force field has been developed that takes into account the fact that, upon coordination to a transition metal ion, the redistribution of electron density leads to small but significant structural changes in the organic backbone of the ligand. Structural studies indicate that the perturbation by coordination to a metal ion extends to the α‐carbon atom of the donor, the perturbation is roughly independent of the metal center for M 2+ and M 3+ and negligible for M + , and the perturbation of the C α (SINGLE BOND)C α′ bond is roughly independent of the donor atom. New parameter sets for oxalates, imidazoles, and pyrazoles are also presented. The refined parameters have been validated with a large number of monodentate, multidentate, and macrocyclic ligands. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 512–523, 1998