title: 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 (13)C- and (1)H- 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.
authors.affiliation: Laboratory of Microbiocides Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland. iwkow@amu.edu.pl
authors.forename: Iwona
authors.initials: I
authors.lastname: Kowalczyk
mesh_terms: D002247:Carbon Isotopes; D017666:Deuterium Oxide / Q000737:chemistry; D003959:Diamines / Q000138:chemical synthesis* / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011522:Protons; D000644:Quaternary Ammonium Compounds / Q000138:chemical synthesis* / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D002247:Carbon Isotopes; D003959:Diamines; D011522:Protons; D000644:Quaternary Ammonium Compounds; C012928:3-dimethylaminopropylamine; D017666:Deuterium Oxide