학술논문
Vibrational properties of the mononuclear Fe[HBpz3 ]2 spin crossover complex.
Document Type
Article
Author
Source
Subject
*SPIN crossover
*SCATTERING (Physics)
*MOLECULAR vibration
*DENSITY functional theory
*IRON
*INELASTIC neutron scattering
*IRON powder
*
*
*
*
*
*
Language
ISSN
0304-3843
Abstract
Within this work, we report the results of nuclear inelastic scattering experiments of the low-spin phase of the iron(II) mononuclear SCO complex Fe[HBpz3]2 and density functional theory based calculations performed on a model molecule of the complex. We show that the calculated partial density of vibrational states based on the structure of a single iron(II) center which is linked by three pyrazole rings to borat is in good accordance with the experimentally obtained 57Fe-pDOS and assign the molecular vibrations to the prominent optical phonons. [ABSTRACT FROM AUTHOR]