@article {4470,
	title = {{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]},
	journal = {Journal of the American Chemical Society},
	volume = {121},
	number = {3},
	year = {1999},
	note = {ISI Document Delivery No.: 174NUTimes Cited: 67Cited Reference Count: 29},
	month = {Jan},
	pages = {523-528},
	type = {Article},
	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.},
	keywords = {CLEAVAGE, FIXATION, HYDROGEN},
	isbn = {0002-7863},
	url = {<Go to ISI>://000079041900006},
	author = {Basch, H. and Musaev, D. G. and Morokuma, K. and Fryzuk,Michael D. and Love, J. B. and Seidel, W. W. and Albinati, A. and Koetzle, T. F. and Klooster, W. T. and Mason, S. A. and Eckert, J.}
}
