Dynamics of Molecular Hydrogen in the Complex trans-[Fe(η2-H2)(H)(PPh2CH2CH2PPh2)2]BF4 in the Solid State As Revealed by Neutron-Scattering Experiments

Juergen Eckert; Herma Blank; Maria T. Bautista; Robert H. Morris

doi:10.1021/ic00329a035

Dynamics of Molecular Hydrogen in the Complex trans-[Fe(η²-H₂)(H)(PPh₂CH₂CH₂PPh₂)₂]BF₄ in the Solid State As Revealed by Neutron-Scattering Experiments

Juergen Eckert, Herma Blank, Maria T. Bautista, Robert H. Morris

Chemistry and Biochemistry

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Abstract

The vibrational spectrum of the Fe(η²-H₂)H fragment in trans-[FeH(H₂)(PPh₂CH₂CH₂PPh₂)₂]BF₄ has been obtained by inelastic neutron scattering in the range 200–1000 cm⁻¹. High-resolution neutron spectroscopy was also utilized to observe the rotational tunnel splitting of the librational ground state of the dihydrogen ligand at 2.1 cm⁻¹. This and the torsional transitions assigned at 225 and 255 cm⁻¹ are consistent with a modulated double-minimum potential for rotation with one angular degree of freedom. The resulting barrier to rotation of about 2.3 kcal/mol is discussed in terms of its origin in electronic and steric factors and compared with similar results on other molecular hydrogen complexes.

Original language	English
Pages (from-to)	747-750
Number of pages	4
Journal	Inorganic Chemistry
Volume	29
Issue number	4
DOIs	https://doi.org/10.1021/ic00329a035
State	Published - 1990

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title = "Dynamics of Molecular Hydrogen in the Complex trans-[Fe(η2-H2)(H)(PPh2CH2CH2PPh2)2]BF4 in the Solid State As Revealed by Neutron-Scattering Experiments",

abstract = "The vibrational spectrum of the Fe(η2-H2)H fragment in trans-[FeH(H2)(PPh2CH2CH2PPh2)2]BF4 has been obtained by inelastic neutron scattering in the range 200–1000 cm−1. High-resolution neutron spectroscopy was also utilized to observe the rotational tunnel splitting of the librational ground state of the dihydrogen ligand at 2.1 cm−1. This and the torsional transitions assigned at 225 and 255 cm−1 are consistent with a modulated double-minimum potential for rotation with one angular degree of freedom. The resulting barrier to rotation of about 2.3 kcal/mol is discussed in terms of its origin in electronic and steric factors and compared with similar results on other molecular hydrogen complexes.",

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T1 - Dynamics of Molecular Hydrogen in the Complex trans-[Fe(η2-H2)(H)(PPh2CH2CH2PPh2)2]BF4 in the Solid State As Revealed by Neutron-Scattering Experiments

AU - Eckert, Juergen

AU - Blank, Herma

AU - Bautista, Maria T.

AU - Morris, Robert H.

PY - 1990

Y1 - 1990

N2 - The vibrational spectrum of the Fe(η2-H2)H fragment in trans-[FeH(H2)(PPh2CH2CH2PPh2)2]BF4 has been obtained by inelastic neutron scattering in the range 200–1000 cm−1. High-resolution neutron spectroscopy was also utilized to observe the rotational tunnel splitting of the librational ground state of the dihydrogen ligand at 2.1 cm−1. This and the torsional transitions assigned at 225 and 255 cm−1 are consistent with a modulated double-minimum potential for rotation with one angular degree of freedom. The resulting barrier to rotation of about 2.3 kcal/mol is discussed in terms of its origin in electronic and steric factors and compared with similar results on other molecular hydrogen complexes.

AB - The vibrational spectrum of the Fe(η2-H2)H fragment in trans-[FeH(H2)(PPh2CH2CH2PPh2)2]BF4 has been obtained by inelastic neutron scattering in the range 200–1000 cm−1. High-resolution neutron spectroscopy was also utilized to observe the rotational tunnel splitting of the librational ground state of the dihydrogen ligand at 2.1 cm−1. This and the torsional transitions assigned at 225 and 255 cm−1 are consistent with a modulated double-minimum potential for rotation with one angular degree of freedom. The resulting barrier to rotation of about 2.3 kcal/mol is discussed in terms of its origin in electronic and steric factors and compared with similar results on other molecular hydrogen complexes.

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JO - Inorganic Chemistry

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Dynamics of Molecular Hydrogen in the Complex trans-[Fe(η²-H₂)(H)(PPh₂CH₂CH₂PPh₂)₂]BF₄ in the Solid State As Revealed by Neutron-Scattering Experiments

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