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 G  Musaev; K  Morokuma; M D  Fryzuk; J B  Love; W W  Seidel; A  Albinati; T F  Koetzle; W T  Klooster; S A  Mason; J  Eckert

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 G Musaev, K Morokuma, M D Fryzuk, J B Love, W W Seidel, A Albinati, T F Koetzle, W T Klooster, S A Mason, J Eckert

School of Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	523-528
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	121
Issue number	3
Publication status	Published - 27 Jan 1999

Keywords

HYDROGEN
FIXATION
CLEAVAGE

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Basch, H., Musaev, D. G., Morokuma, K., Fryzuk, M. D., Love, J. B., Seidel, W. W., Albinati, A., Koetzle, T. F., Klooster, W. T., Mason, S. A., & Eckert, J. (1999). 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. Journal of the American Chemical Society, 121(3), 523-528.

Basch, H ; Musaev, D G ; Morokuma, K et al. / 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. In: Journal of the American Chemical Society. 1999 ; Vol. 121, No. 3. pp. 523-528.

@article{1590ae13e1e645498a2ca1a3f37c8b8c,

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], P2N2=PhP(CH2SiMe2NSiMe2CH2)(2)PPh",

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 = "HYDROGEN, FIXATION, CLEAVAGE",

author = "H Basch and Musaev, {D G} and K Morokuma and Fryzuk, {M D} and Love, {J B} and Seidel, {W W} and A Albinati and Koetzle, {T F} and Klooster, {W T} and Mason, {S A} and J Eckert",

year = "1999",

month = jan,

day = "27",

language = "English",

volume = "121",

pages = "523--528",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "3",

}

Basch, H, Musaev, DG, Morokuma, K, Fryzuk, MD, Love, JB, Seidel, WW, Albinati, A, Koetzle, TF, Klooster, WT, Mason, SA & Eckert, J 1999, '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', Journal of the American Chemical Society, vol. 121, no. 3, pp. 523-528.

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. / Basch, H ; Musaev, D G ; Morokuma, K et al.

In: Journal of the American Chemical Society, Vol. 121, No. 3, 27.01.1999, p. 523-528.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - 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

AU - Basch, H

AU - Musaev, D G

AU - Morokuma, K

AU - Fryzuk, M D

AU - Love, J B

AU - Seidel, W W

AU - Albinati, A

AU - Koetzle, T F

AU - Klooster, W T

AU - Mason, S A

AU - Eckert, J

PY - 1999/1/27

Y1 - 1999/1/27

N2 - 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.

AB - 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.

KW - HYDROGEN

KW - FIXATION

KW - CLEAVAGE

M3 - Article

VL - 121

SP - 523

EP - 528

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 3

ER -

Basch H, Musaev DG, Morokuma K, Fryzuk MD, Love JB, Seidel WW et al. 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. Journal of the American Chemical Society. 1999 Jan 27;121(3):523-528.