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

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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 languageEnglish
Pages (from-to)747-750
Number of pages4
JournalInorganic Chemistry
Issue number4
StatePublished - 1990


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