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Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes : a further test for ligand field molecular mechanics
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Bentz, Alexander, Comba, Peter, Deeth, Robert J., Kerscher, Marion, Seibold, Bjoern and Wadepohl, Hubert (2008) Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes : a further test for ligand field molecular mechanics. Inorganic Chemistry, Vol.47 (No.20). pp. 9518-9527. doi:10.1021/ic8011052 ISSN 0020-1669.
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Official URL: http://dx.doi.org/10.1021/ic8011052
Abstract
Copper(II) complexes of bispidines (bispidine = tetra-, penta-, or hexadentate ligand, based on the 3,7-diazabicyclo[3.3.1]nonane backbone) display several isomeric forms. Depending on the substitution pattern of the bispidine and the type of coligands used, the structure elongates along one of the three potential Jahn-Teller axes. In an effort to develop a computational tool which can predict which isomer is observed, 23 bispidine-copper(II) complexes with 19 different ligands are analyzed theoretically by ligand field molecular mechanics (LFMM). With two exceptions, the lowest-energy LFMM structure and the experimental solid-state structure agree concerning the Jahn-Teller axis. However, in most cases and especially for six-coordinate complexes, LFMM predicts a second local minimum within a few kilojoules per mole. Although detailed analysis reveals that the current force field is too "stiff", reasonable quantitative reproduction of the structural data is achieved with Cu-L bond length root mean square (rms) deviations for nine complexes of 0.05 angstrom or less and with 20 reproduced to a rms deviation of 0.1 angstrom or less. Across all of the complexes, the Cu-amine and Cu-pyridyl bond length rms deviations are 0.07 and 0.12 angstrom, respectively.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry | ||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Ligand field theory, Molecular structure, Jahn-Teller effect, Molecules -- Models, Copper, Potential energy surfaces, Transition metal complexes | ||||
| Journal or Publication Title: | Inorganic Chemistry | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 0020-1669 | ||||
| Official Date: | 20 October 2008 | ||||
| Dates: |
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| Volume: | Vol.47 | ||||
| Number: | No.20 | ||||
| Number of Pages: | 10 | ||||
| Page Range: | pp. 9518-9527 | ||||
| DOI: | 10.1021/ic8011052 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Funder: | Deutsche Forschungsgemeinschaft (DFG), Chemical Computing Group, Engineering and Physical Sciences Research Council (EPSRC) |
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