Gas-phase computational study of tetra-n-butylammonium ion conformational mobility

The energy profiles of various configurations the tetra-n-butylammonium ion (Bu 4 N + ) arising by changing angle between a pair butyl ligands, as well rotating alkyl fragments in gas phase, were calculated using DFT methods. A hypothesis about most probable way conformations ions during phase transitions highly conductive solid electrolytes was proposed.