Polytopal rearrangement of [Ni(acac)₂(py)]: A new square pyramid ⇄ trigonal bipyramid twist mechanism
- Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
- Niketic, Svetozar Department of Chemistry, University of Belgrade, Yugoslavia - Department of Chemistry, University of Fribourg, Switzerland
- Rauzy, Cédrick Department of Chemistry, University of Fribourg, Switzerland
- Schläpfer, Carl-Wilhelm Department of Chemistry, University of Fribourg, Switzerland
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02.02.2004
Published in:
- Chemistry - A European Journal. - 2004, vol. 10(3), no. 721-727
density functional calculations
fluxionality
molecular modeling
N ligands
nickel
O ligands
pentacoordination
English
The interconversion mechanisms between three idealized polytopal forms (a square pyramid and two trigonal bipyramids) of [M(bidentate)₂(unidentate)] were investigated by an original combination of molecular mechanics (MM) and density functional theory (DFT) approaches. MM was used to model the mechanistic rearrangement path, and DFT to study selected points along this path. The test case was a... Show more…
- Faculty
- Faculté des sciences
- Department
- Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 4880
- DOI 10.1002/chem.200305065
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299758