Synthesis, Molecular Structure and Spectral Properties of Quaternary Ammonium Derivatives of1,1-Dimethyl-1,3-propylenediamine

Molecules

关键词: 1;    1-Dimethyl-3-oxo-1;    4-diazepinium chloride;    1;    1-dimethyl-1-carboxy-methyl-3-aminopropylammonium hydrochloride;    FTIR;    Raman and NMR spectra;    DFT calculations.;   

DOI  :  10.3390/molecules13020379

来源: mdpi

【 摘 要 】

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.

【 授权许可】

Unknown   
© 2008 by MDPI (http://www.mdpi.org).