Journal article

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
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
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299758