Theoretical study on the reaction of Cp * (pentamethylcyclopentadienyl)(Cl)Zr(diene) with isonitriles
作者： Ming-Ran Du , Xiang-Biao Zhang , Feng Yang , Chang-Min Hou
DOI: 10.1016/J.COMPTC.2017.08.015
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摘要: Abstract The migratory insertion of isonitriles into metal C bonds is a potentially important method for the formation in organic and pharmaceutical syntheses. In this context, reaction mechanism Cp * (pentamethylcyclopentadienyl)(Cl)Zr(diene) with was studied using density functional theory calculations. Zr imido complexes α-methylene cyclopentenimines are confirmed products N-t Bu-, N -2,6-diMePh-, -1-adamantyl-substituted isonitriles, whereas six-membered zirconacycles thermodynamically favored Me- Et-substituted isonitriles. β-H elimination pathway responsible zirconacycles. kinetically MeNC EtNC diazazirconacyclopentanes ( σ complexes), which formed via an isomerization pathway. effects substituents on isonitrile nitrogen atom main elementary reactions also discussed.
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