Theoretical predictions and single-crystal neutron diffraction and inelastic neutron scattering studies on the reaction of dihydrogen with the dinuclear dinitrogen complex of zirconium [P2N2]Zr(μ-η2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh

Harold Basch, Djamaladdin G. Musaev, Keiji Morokuma, Michael D. Fryzuk, Jason B. Love, Wolfram W. Seidel, Alberto Albinati, Thomas F. Koetzle, Wim T. Klooster, Sax A. Mason, Juergen Eckert

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Abstract

A single-crystal neutron diffraction analysis along with density functional calculations and incoherent inelastic neutron scattering studies has conclusively shown that the dihydrogen adduct of [P2N2]Zr(μ-η2- N2)Zr[P2N2] (1) (where P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh) is [P2N2]Zr(μ-η2-N2H)(μ-H)Zr[P2N2] (2), the complex with abridging hydride and a N-N-H moiety, and not the dihydrogen complex [P2N2]Zr(μ- η2N2)(μ-η2-H2)Zr[P2N2] (3), as was proposed on the basis of X-ray crystallographic data. In addition, DFT calculations show that the reaction of 1 with both H2 and SiH4 is exothermic while an endothermic reaction is found for the reaction of 1 with CH4.

Original languageEnglish
Pages (from-to)523-528
Number of pages6
JournalJournal of the American Chemical Society
Volume121
Issue number3
DOIs
StatePublished - Jan 27 1999

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