The researchers from Universidad de Santiago de Compostela and CSIC used density functional theory to look at the mechanism of the reaction when catalysed by PtCl2 and Au(I). They had a range of questions they wanted to answer, including ‘do the allene substituents affect the reaction mechanism? Are the PtCl2 and Au(I)-catalyzed processes exhibiting a similar profile? Why do some substrate/catalyst combinations give rise to [4 + 2] instead of [4 + 3] cycloadducts?’
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Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(I) complexes
Sergi Montserrat, Isaac Alonso, Fernando López, José L. Mascareñas, Agustí Lledós and Gregori Ujaque
Dalton Trans., 2011, DOI: 10.1039/C1DT11061F
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