Crystal and molecular structure of 3-(2-amino-pyridinium)-propionate monohydrate

A novel betaine derivative, 3-(2-amino-pyridinium)-propionate monohydrate, has been synthesized and its structure studied by X-ray diffraction, FTIR, Raman, 1H and 13C NMR spectroscopies and by DFT calculations. The crystals are monoclinic, space group P21/c with a=8.0800(16), b=15.242(3), c=7.1698(14) Å, β=104.30(3)° and Z=4. Each oxygen atom of the carboxylate group is engaged in two intermolecular hydrogen bonds, one with water molecule and the other with amine group. The water molecules link the molecules of 3-(2-amino-pyridinium)-propionate into planar zigzag chains along the b axis. The screening constants for 1H and 13C atoms have been calculated by GIAO/B3LYP/6-31 G(d,p) and analyzed. Linear correlations between the experimental 1H and 13C chemical shifts and the computed screening constants have been obtained. Raman and FTIR spectra of the title betaine have been investigated.