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

Chemistry and Biochemistry

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

96 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 - Jan 27 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{09c67cba1a9e4f47986965da55679ea1,

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 = "English",

volume = "121",

pages = "523--528",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society (ACS)",

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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U2 - 10.1021/ja9824831

DO - 10.1021/ja9824831

M3 - Article

AN - SCOPUS:0033608082

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

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(μ-η²-N₂)Zr[P₂N₂], P₂N₂ = PhP(CH₂SiMe₂NSiMe₂CH₂)₂PPh. Journal of the American Chemical Society. 1999 Jan 27;121(3):523-528. doi: 10.1021/ja9824831