A neutron diffraction study of Cp2Ti{(μ-H)2BC8H14}

Nam Nhat Ho; Robert Bau; Christine Plecnik; Sheldon G. Shore; Xiaoping Wang; Arthur J. Schultz

doi:10.1016/S0022-328X(02)01318-9

A neutron diffraction study of Cp₂Ti{(μ-H)₂BC₈H₁₄}

Nam Nhat Ho, Robert Bau, Christine Plecnik, Sheldon G. Shore, Xiaoping Wang, Arthur J. Schultz

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

19 Scopus citations

Abstract

The structure of Cp₂Ti{(μ-H)₂BC₈H₁4} has been determined by single-crystal neutron diffraction methods. The geometrical parameters of the central four-atom core, ti(μ-H)₂B, are: Ti-H = 1.904(15), 1.933(17) Å; B-H = 1.298(15), 1.333(13) Å; Ti-H-B = 94.1(8)°, 96.7(9)°; H-Ti-H = 65.3(6)°, H-B-H = 103.8(9)°, Ti⋯B = 2.426(12) Å; H⋯H = 2.071(19) Å. The final weighted agreement factor is R_w = 8.7% for 2635 unique reflections collected at 20 K from a crystal of volume 0.8 mm³ at the Argonne Intense Pulsed Neutron Source (IPNS). This structure determination represents the first neutron diffraction analysis of a Ti-H bonding distance in a molecule, as well as the first neutron analysis of a Ti-H-B bridge bond.

Original language	English
Pages (from-to)	216-220
Number of pages	5
Journal	Journal of Organometallic Chemistry
Volume	654
Issue number	1-2
DOIs	https://doi.org/10.1016/S0022-328X(02)01318-9
State	Published - Jul 15 2002
Externally published	Yes

Funding

This research was supported by the National Science Foundation (Grant CHE-98-16294 to R.B and Grant CHE-99-01115 to S.G.S), and the work at Argonne National Laboratory was supported by the US Department of Energy, Basic Energy Sciences-Material Sciences, under Contract No. W-31-109-ENG-38 (to A.J.S.).

Funders	Funder number
Basic Energy Sciences-Material Sciences
US Department of Energy
National Science Foundation	CHE-99-01115, CHE-98-16294
Argonne National Laboratory

Keywords

Borohydride
M-H-B bridge bond
Metal hydride
Neutron diffraction
Titanium

Access to Document

10.1016/S0022-328X(02)01318-9

Cite this

@article{1493c58bc4754ef3a4f37dff54b4d525,

title = "A neutron diffraction study of Cp2Ti{(μ-H)2BC8H14}",

abstract = "The structure of Cp2Ti{(μ-H)2BC8H14} has been determined by single-crystal neutron diffraction methods. The geometrical parameters of the central four-atom core, ti(μ-H)2B, are: Ti-H = 1.904(15), 1.933(17) {\AA}; B-H = 1.298(15), 1.333(13) {\AA}; Ti-H-B = 94.1(8)°, 96.7(9)°; H-Ti-H = 65.3(6)°, H-B-H = 103.8(9)°, Ti⋯B = 2.426(12) {\AA}; H⋯H = 2.071(19) {\AA}. The final weighted agreement factor is Rw = 8.7% for 2635 unique reflections collected at 20 K from a crystal of volume 0.8 mm3 at the Argonne Intense Pulsed Neutron Source (IPNS). This structure determination represents the first neutron diffraction analysis of a Ti-H bonding distance in a molecule, as well as the first neutron analysis of a Ti-H-B bridge bond.",

keywords = "Borohydride, M-H-B bridge bond, Metal hydride, Neutron diffraction, Titanium",

author = "Ho, {Nam Nhat} and Robert Bau and Christine Plecnik and Shore, {Sheldon G.} and Xiaoping Wang and Schultz, {Arthur J.}",

year = "2002",

month = jul,

day = "15",

doi = "10.1016/S0022-328X(02)01318-9",

language = "English",

volume = "654",

pages = "216--220",

journal = "Journal of Organometallic Chemistry",

issn = "0022-328X",

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TY - JOUR

T1 - A neutron diffraction study of Cp2Ti{(μ-H)2BC8H14}

AU - Ho, Nam Nhat

AU - Bau, Robert

AU - Plecnik, Christine

AU - Shore, Sheldon G.

AU - Wang, Xiaoping

AU - Schultz, Arthur J.

PY - 2002/7/15

Y1 - 2002/7/15

N2 - The structure of Cp2Ti{(μ-H)2BC8H14} has been determined by single-crystal neutron diffraction methods. The geometrical parameters of the central four-atom core, ti(μ-H)2B, are: Ti-H = 1.904(15), 1.933(17) Å; B-H = 1.298(15), 1.333(13) Å; Ti-H-B = 94.1(8)°, 96.7(9)°; H-Ti-H = 65.3(6)°, H-B-H = 103.8(9)°, Ti⋯B = 2.426(12) Å; H⋯H = 2.071(19) Å. The final weighted agreement factor is Rw = 8.7% for 2635 unique reflections collected at 20 K from a crystal of volume 0.8 mm3 at the Argonne Intense Pulsed Neutron Source (IPNS). This structure determination represents the first neutron diffraction analysis of a Ti-H bonding distance in a molecule, as well as the first neutron analysis of a Ti-H-B bridge bond.

AB - The structure of Cp2Ti{(μ-H)2BC8H14} has been determined by single-crystal neutron diffraction methods. The geometrical parameters of the central four-atom core, ti(μ-H)2B, are: Ti-H = 1.904(15), 1.933(17) Å; B-H = 1.298(15), 1.333(13) Å; Ti-H-B = 94.1(8)°, 96.7(9)°; H-Ti-H = 65.3(6)°, H-B-H = 103.8(9)°, Ti⋯B = 2.426(12) Å; H⋯H = 2.071(19) Å. The final weighted agreement factor is Rw = 8.7% for 2635 unique reflections collected at 20 K from a crystal of volume 0.8 mm3 at the Argonne Intense Pulsed Neutron Source (IPNS). This structure determination represents the first neutron diffraction analysis of a Ti-H bonding distance in a molecule, as well as the first neutron analysis of a Ti-H-B bridge bond.

KW - Borohydride

KW - M-H-B bridge bond

KW - Metal hydride

KW - Neutron diffraction

KW - Titanium

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