MATEC Web Conf.
Volume 340, 2021VII International Russian - Kazakhstan Conference “Chemical Technologies of Functional Materials” (RKFM 2021)
|Number of page(s)||5|
|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: email@example.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
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.