Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study |
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| Authors: | Khoroshun Dmitry V Inagaki Akiko Suzuki Hiroharu Vyboishchikov Sergei F Musaev Djamaladdin G Morokuma Keiji |
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| Institution: | Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA. |
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| Abstract: | The reaction of a trinuclear polyhydride complex Ru3H5(C5H5)3 with cyclopentadiene, C5H6, has been studied computationally. A mechanism for the experimentally observed selective C-C bond activation is proposed. All three Ru centers participate in various steps of the mechanism. The catalytic involvement of two cluster hydrides in the transformation of the C5Hn fragment is emphasized. |
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