| Abstract
| - A single-crystal neutron diffraction analysis along with density functional calculations and incoherentinelastic 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), thecomplex with a bridging hydride and a N−N−H moiety, and not the dihydrogen complex [P2N2]Zr(μ-η2-N2)(μ-η2-H2)Zr[P2N2] (3), as was proposed on the basis of X-ray crystallographic data. In addition, DFTcalculations show that the reaction of 1 with both H2 and SiH4 is exothermic while an endothermic reactionis found for the reaction of 1 with CH4.
|
