Neugebauer, Michael; Schmitz, Simon; Bruenink, Dana; Doltsinis, Nikos L.; Klein, Axel published the article 《Dynamics of the efficient cyclometalation of the undercoordinated organoplatinum complex [Pt(COD)(neoPh)]+ (neoPh = 2-methyl-2-phenylpropyl)》. Keywords: platinum metallacycle cyclooctadiene complex preparation CH activation neophyl ligand; crystal structure platinum metallacycle cyclooctadiene complex; mol structure platinum metallacycle cyclooctadiene complex; cyclometalation mechanism platinum neophyl cyclooctadiene complex potential energy surface.They researched the compound: Dichloro(1,5-cyclooctadiene)platinum(II)( cas:12080-32-9 ).Application In Synthesis of Dichloro(1,5-cyclooctadiene)platinum(II). Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:12080-32-9) here.
Reaction of the organoplatinum complex [Pt(COD)(neoPh)Cl] (neoPh = (2-methyl-2-phenylpropyl)) with Ag(PF6) leads to the undercoordinated cationic complex [Pt(COD)(neoPh)]+ which rapidly and quant. rearranges to the complex [Pt(COD)(κ2-neoPh)] through intramol. cyclometalation. Detailed NMR spectroscopy and single crystal XRD reveal a doubly metalated neoPh ligand. In line with exptl. observations, ab initio mol. dynamics simulations confirm that the cyclometalation reaction is exothermic and has a relatively low free energy barrier. In addition, the simulations provide detailed insight into the reaction mechanism, showing that an intermediate species exists in which the newly formed Pt-C bond coexists with a covalent Pt-H bond involving the leaving proton. The latter is found to eventually transfer onto an acetone solvent mol.
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