Polytopal rearrangement of [Ni(acac)₂(py)]: A new square pyramid ⇄ trigonal bipyramid twist mechanism
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Daul, Claude
Department of Chemistry, University of Fribourg, Switzerland
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Niketic, Svetozar
Department of Chemistry, University of Belgrade, Yugoslavia - Department of Chemistry, University of Fribourg, Switzerland
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Rauzy, Cédrick
Department of Chemistry, University of Fribourg, Switzerland
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Schläpfer, Carl-Wilhelm
Department of Chemistry, University of Fribourg, Switzerland
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Published in:
- Chemistry - A European Journal. - 2004, vol. 10(3), no. 721-727
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…
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Faculty
- Faculté des sciences
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Department
- Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/299758