4.2 Article Proceedings Paper

Theoretical study of the semihydrogenation of alkynes catalyzed by Pd(0) complexes: Is a zwitterionic pathway possible?

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THEORETICAL CHEMISTRY ACCOUNTS
卷 112, 期 4, 页码 305-312

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SPRINGER
DOI: 10.1007/s00214-004-0588-x

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H-2 heterolytic splitting; density functional theory calculations; homogeneous catalysis; hydrogenation

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Density functional theory B3LYP calculations have been carried out for the Pd(diimine)(C2H2)+H-2-->Pd(diimine)(C2H4) reaction, which is the key reaction in the semihydrogenation of alkynes homogeneously catalyzed by (diimine)palladium(0) complexes. The results show that a H-2 heterolytic addition across one Pd-N bond opens a feasible zwitterionic pathway for the catalytic process, and accounts for the pairwise transfer of the two hydrogen atoms inferred from parahydrogen induced polarization NMR experiments.

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