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Polytopal rearrangement of [Ni(acac)₂(py)]: A new square pyramid ⇄ trigonal bipyramid twist mechanism

Daul, Claude ; Niketic, Svetozar ; Rauzy, Cédrick ; Schläpfer, Carl-Wilhelm

In: Chemistry - A European Journal, 2004, vol. 10(3), p. 721-727

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...