Vibrational, XRD and C-13 NMR studies of DL-phenylglycinium methanesulfonate crystal

Abstract

A new crystal formed by DL-phenylglycine and methanesulfonic acid (PGLYMS) was obtained and studied by Xray diffraction, IR and Raman spectroscopy, solid state NMR and DSC methods. Additionally, theoretical computations for the phenylglycine cation were carried out (DFT/B3LYP/aug-cc-pVDZ). Our results show that PGLYMS does not exhibit any phase transitions and crystallizes in the P2(1)/c space group of monoclinic system (Z = 4). Detailed analysis of its structure and its IR, Raman and NMR spectra is presented. (C) 2016 Elsevier B.V. All rights reserved.