| Issue |
MATEC Web Conf.
Volume 340, 2021
VII International Russian - Kazakhstan Conference “Chemical Technologies of Functional Materials” (RKFM 2021)
|
|
|---|---|---|
| Article Number | 01045 | |
| Number of page(s) | 5 | |
| DOI | https://doi.org/10.1051/matecconf/202134001045 | |
| Published online | 08 July 2021 | |
Gas-phase computational study of tetra-n-butylammonium ion conformational mobility
1 Institute of Solid State Chemistry and Mechanochemistry SBRAS, 630128, Novosibirsk, Kutateladze st. 18, Russia
2 Novosibirsk State University, 630090, Novosibirsk, Pirogova str. 2, Russia
一 Corresponding author: p.yu.tyapkin@gmail.com
The energy profiles of various configurations of the tetra-n-butylammonium ion (Bu4N+) arising by changing the angle between a pair of butyl ligands, as well as by rotating of various alkyl fragments in gas phase, were calculated using DFT methods. A hypothesis about the most probable way of changing the conformations of tetra-n-butylammonium ions during the phase transitions in highly conductive solid electrolytes was proposed.
© The Authors, published by EDP Sciences, 2021
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