Structure and Dynamics of Iron Pentacarbonyl
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https://figshare.com/articles/dataset/Structure_and_Dynamics_of_Iron_Pentacarbonyl/9995234
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资源简介：
The dynamics of CO ligand scrambling
in Fe(CO)5 has
been investigated by linear infrared spectroscopy in supercritical
xenon solution. The activation barrier for the Berry pseudorotation
in Fe(CO)5 was determined experimentally to be Ea = 2.5 ± 0.4 kcal mol–1 by quantitative analysis of the temperature-dependent spectral line
shape. This compares well with the range of Ea/(kcal mol–1) = 2.0 to 2.3 calculated by
various DFT methods and the value of 1.6 ± 0.3 previously obtained
from 2D IR measurements by Harris et al. (Science 2008, 319, 1820). The involvement
of Fe(CO)5···Xe interactions in the ligand
scrambling process was tested computationally at the BP86-D3/AE2 level
and found to be negligible.
创建时间：
2019-10-17
