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(mu-eta(2)-N-2)Zr[P2N2], P2N2=PhP(CH2SiMe2NSiMe2CH2)(2)PPh
Articolo
Data di Pubblicazione:
1999
Citazione:
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(mu-eta(2)-N-2)Zr[P2N2], P2N2=PhP(CH2SiMe2NSiMe2CH2)(2)PPh / H. Basch, D. Musaev, K. Morokuma, M. Fryzuk, J. Love, W. Seidel, A. Albinati, T. Koetzle, W. Klooster, S. Mason, J. Eckert. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 121:3(1999 Jan 27), pp. 523-528.
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(mu-eta(2)-N-2)Zr[P2N2] (1) (where P2N2 = PhP(CH2SiMe2NSiMe2CH2)(2)PPh) is [P2N2]Zr(mu-eta(2)-N2H)(mu-H)Zr[P2N2] (2), the complex with a bridging hydride and a N-N-H moiety, and not the dihydrogen complex [P2N2]Zr(mu-eta(2)-N-2)(mu-eta(2)-H-2)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 H-2 and SiH4 is exothermic while an endothermic reaction is found for the reaction of 1 with CH4.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
hydrogen; fixation; cleavage
Elenco autori:
H. Basch, D. Musaev, K. Morokuma, M. Fryzuk, J. Love, W. Seidel, A. Albinati, T. Koetzle, W. Klooster, S. Mason, J. Eckert
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