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.
Highlights
Quaternary alkyl ammonium salts (QAC) play an important role in the living organisms and many functions of prokaryotic and eukaryotic cells have been shown to be alkyl ammonium salt dependent [1,2]
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
It has been reported in the literature [20] that the correlation between the experimental chemical shifts and calculated isotropic screening constants are usually better for 13C atoms than for protons
Summary
Quaternary alkyl ammonium salts (QAC) play an important role in the living organisms and many functions of prokaryotic and eukaryotic cells have been shown to be alkyl ammonium salt dependent [1,2]. Among the new microbiocides currently studied and applied are quaternary aminopropylalkyl ammonium salts [8] These new QACs, containing an additional aminopropyl group, display excellent antimicrobial activities. Betaines which contain a hydrophobic chain in the range of n = 8-20 carbon atoms, show unique amphoteric surfactant properties and their current industrial applications are mainly in the toiletries and personal care products areas. Many of these complexes display interesting physical properties, exhibiting phase transitions with ferroelectric, antiferroelectric and ferroelastic behaviour as well as phases with commensurate and incommensurate superstructures [10]. In this work the reaction of 1,1dimethyl-1,3-propylenediamine with chloroacetic acid and ethyl chloroacetate using the procedure developed by Kröhnke et al [12] is presented and the structures of the resulting products analyzed
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