Abstract
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.
Highlights
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Summary
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