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Molecules 2008, 13(2), 379-390; doi:10.3390/molecules13020379
Article

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

Received: 30 January 2008 / Revised: 12 February 2008 / Accepted: 12 February 2008 / Published: 15 February 2008
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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.
Keywords: 1; 1-Dimethyl-3-oxo-1; 4-diazepinium chloride; 1; 1-dimethyl-1-carboxymethyl- methyl- calculations. 1; 1-Dimethyl-3-oxo-1; 4-diazepinium chloride; 1; 1-dimethyl-1-carboxymethyl- methyl- calculations.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Kowalczyk, I. Synthesis, Molecular Structure and Spectral Properties of Quaternary Ammonium Derivatives of 1,1-Dimethyl-1,3-propylenediamine. Molecules 2008, 13, 379-390.

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