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 the reactions of 1,1-dimethyl-1,3-propylenediamine with ethyl chloroacetate and chloroacetic acid, respectively. The products have been characterized by FTIR, Raman and NMR spectroscopy. 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 and analyzed. The FTIR and NMR spectra of the investigated compounds 1 and 2 are in excellent agreement with the structures optimized by Density Functional Theory (DFT) calculations. © 2008 by MDPI.