The vibrational spectrum of solid ferrocene by inelastic neutron scattering

Journal article (2000)

Authors

E. Kemner

I.M. De Schepper

G.J. Kearley

U.A. Jayasooriya

Department

Radiation, Radionuclides and Reactors () (TU Delft)

DOI: https://doi.org/doi:10.1063/1.481731

Density functional theory Neutron diffraction Vibrational modes Ab initio calculations Iron compounds Organometallic compounds

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Published Date

22-06-2000

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Source:

Journal of Chemical Physics, 112 (24), 2000

Faculty

Applied Sciences

Department

Radiation, Radionuclides and Reactors

Abstract

We calculate the spectrum of internal vibrations of a single ferrocene Fe(C5H5)2 molecule using ab initio density functional theory (without free parameters) and compare this with inelastic neutron scattering data on ferrocene in the solid state at 28 K. Due to the good agreement, we can assign each vibrational mode to each observed peak in the neutron spectrum and so remove ambiguities existing in the literature. There is also consistency between the calculated potential energy of a single ferrocene molecule for different orientations, ?, of the two cyclopentadienyl C5H5 rings with respect to each other, which shows a potential barrier of 0.9 kcal/mol, and electron diffraction, and between the calculated shallow minimum at ?=9 deg and x-ray diffraction.

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