Synthesis, Molecular Structure and Spectral Properties of Quaternary Ammonium Derivatives of 1,1-Dimethyl-1,3-propylenediamine

Abstract: 1,1-Dimethyl-3-oxo-1,4-diazepan-1-ium chloride (1) and 1,1-dimethyl-1-carboxymethyl-3-aminopropyl ammonium hydrochloride (2) have been obtained by thereactions of 1,1-dimethyl-1,3-propylenediamine with ethyl chloroacetate and chloroaceticacid, respectively. The products have been characterized by FTIR, Raman and NMRspectroscopy. B3LYP calculations have also been carried out. The screening constants for ¹³C- and ¹H- atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach andanalyzed. The FTIR and NMR spectra of the investigated compounds 1 and 2 are inexcellent agreement with the structures optimized by Density Functional Theory (DFT)calculations.