Wydział Chemii

Maria M. Ilczyszyn

Tadeusz Lis

Maria Wierzejewska

2009

Journal of Molecular Structure

937

2-9

10.1016/j.molstruc.2009.07.039

Naukowa

Angielski

Artykuł

The PGLYNa·3H₂O crystal belongs to the P2₁/n space group of monoclinic system, Z = 4. The asymmetric part of the unit cell consists of one phenylglycine anion, one sodium cation and three water molecules. Each Na⁺ ion is surrounded by six O atoms coming from five different water molecules and one carboxyl group of PGLY with the mean Na⁺⋯O distance of 2.41 Å. The crystal is built up from layers extending parallel to the (0 1 0) plane. The layers are formed by water molecules, sodium cations and phenylglycinate anions held together by weak O–H⋯O and medium strength N–H⋯O hydrogen bonds. The phenyl rings are located outside the layer and are arranged in an off-centered parallel orientation. The π-stacking interaction has been detected with the centroid–centroid separation between the neighboring aromatic rings equal to 6.199 Å. The infrared and Raman spectra of the crystalline sample are presented and discussed in relation to the theoretical predictions performed for the model compound PGLYNa·5H₂O at the B3LYP/6-311++G(2d,2p) level. The detailed assignment of the IR and R spectra has been made on the basis of both earlier reports on the similar compounds and the theoretically predicted vibrational data.

Phenylglycine, Molecular structure, Infrared spectra, Raman spectra, DTF calculations, Sodium dl-phenylglycinate trihydrate

https://doi.org/10.1016/j.molstruc.2009.07.039

http://www.elsevier.com