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

doi:10.1021/ja9824831

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

Department of Chemistry

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

101 Scopus citations

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 language	English
Pages (from-to)	523-528
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	121
Issue number	3
DOIs	https://doi.org/10.1021/ja9824831
State	Published - 27 Jan 1999

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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(μ-η²-N₂)Zr[P₂N₂], P₂N₂ = PhP(CH₂SiMe₂NSiMe₂CH₂)₂PPh. Journal of the American Chemical Society, 121(3), 523-528. https://doi.org/10.1021/ja9824831

Basch, Harold ; Musaev, Djamaladdin G. ; Morokuma, Keiji 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(μ-η²-N₂)Zr[P₂N₂], P₂N₂ = PhP(CH₂SiMe₂NSiMe₂CH₂)₂PPh. In: Journal of the American Chemical Society. 1999 ; Vol. 121, No. 3. pp. 523-528.

@article{997f77b7807647299b8fd24e0610cb61,

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(μ-η2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh",

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.",

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

year = "1999",

month = jan,

day = "27",

doi = "10.1021/ja9824831",

language = "אנגלית",

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(μ-η²-N₂)Zr[P₂N₂], P₂N₂ = PhP(CH₂SiMe₂NSiMe₂CH₂)₂PPh', Journal of the American Chemical Society, vol. 121, no. 3, pp. 523-528. https://doi.org/10.1021/ja9824831

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. / Basch, Harold; Musaev, Djamaladdin G.; Morokuma, Keiji 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(μ-η2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh

AU - Basch, Harold

AU - Musaev, Djamaladdin G.

AU - Morokuma, Keiji

AU - Fryzuk, Michael D.

AU - Love, Jason B.

AU - Seidel, Wolfram W.

AU - Albinati, Alberto

AU - Koetzle, Thomas F.

AU - Klooster, Wim T.

AU - Mason, Sax A.

AU - Eckert, Juergen

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(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.

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(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.

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DO - 10.1021/ja9824831

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SN - 0002-7863

VL - 121

SP - 523

EP - 528

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 3

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