The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonated

Org Biomol Chem. 2004 Mar 7;2(5):732-40. doi: 10.1039/b312188g. Epub 2004 Feb 2.

Abstract

The energies of the gauche and anti conformers of 2-fluoroethylamine, 2-fluoroethanol and their protonated analogues are calculated using density functional theory. Unlike the non protonated systems, the protonated systems show a strong gauche effect where the C-F and the C-(+)NH(3) or C-F and C-(+)OH(2) bonds are gauche rather than anti to each other. Single crystal X-ray diffraction studies of 2-fluoroethylammonium compounds identify the same conformational preference.