INTERNAL ROTATION IN $CF_{3}$$NO_{2}$, REVISITED
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Date
1992
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Publisher
Ohio State University
Abstract
The barrier to internal rotation for $CF_{3}$$NO_{2}$ has previously been determined by two independent methods: 1) by electron $diffraction^{1}$and 2) by rotational microwave $spectroscopy^{2}$. These two methods have indicated the barrier to rotation to be 3 kcal/mole and 74 cal/mole respectively. This discrepancy has not been resolved in 25 years. In an attempt to explain this discrepancy, a model has been developed to incorporate the effects of coupling between the internal rotation motion and the vibration of the $NO_{2}$ group. Both electron diffraction radial distribution curves and rotational microwave spectra are simulated and compared with experimental data. Discrepancies which continue to be apparent are examined through the use of alternative coupled internal rotation and vibrational effects. An alternative mechanism involving coupling of the atomic motions is proposed to explain the discrepancy.
Description
1. I. L. Karle and J. Karle, J. Chem. Phys. 36, 1969 (1962). 2. W. M. Tolles, E. T. Handelman, and W. D. Gwinn, J. Chem. Phys. 43, 3019 (1965).
Author Institution: Naval Research Laboratory
Author Institution: Naval Research Laboratory