Electron diffraction analysis for the molecules with degenerate large amplitude motions: Intramolecular dynamics in arsenic pentafluoride
| Autor: | Igor V. Kochikov, Yury I. Tarasov, D. M. Kovtun |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Chemistry Organic Chemistry Degenerate energy levels 010402 general chemistry Radial distribution function 01 natural sciences Molecular physics Quantum chemistry 0104 chemical sciences Analytical Chemistry Arsenic pentafluoride Inorganic Chemistry Bond length chemistry.chemical_compound Computational chemistry Intramolecular force Molecule Pseudorotation Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1132:139-148 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2016.09.064 |
| Popis: | There exists a noticeable disagreement in the difference of axial and equatorial bond lengths in D 3h symmetry arsenic and phosphorus pentafluorides between the GED data and high level quantum chemical results. In order to resolve this disagreement, a new structural analysis of the original experiment of (Clippard & Bartell, Inorg. Chem., 9 (1970) 805–811) was undertaken on the basis of modern approach incorporating spectroscopic evidence and quantum chemical information and allowing for intramolecular large-amplitude motion. The results of the analysis prove the internal insufficiency of the experimental material in the description of the accurate positions of the peaks on the radial distribution function. Additional experimental investigation of pentahalide molecules, especially at high temperatures, is of interest. |
| Databáze: | OpenAIRE |
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