Synthesis and characterization of alkylammonium zwitterionic amino acids derivatives by FTIR, NMR spectroscopy and DFT calculations.

Iwona Kowałczyk

文献索引：Acta Chim. Slov. 61(1) , 39-50, (2014)

全文：HTML全文

摘要

3-(3-Dimethylammonio)propylammonio propanoate bromide (1), 4-(3-dimethylammonio)propylammonio butanoate bromide (2), and 5-(3-dimethylammonio)propylammonio pentanoate bromide (3) have been obtained in reaction of 1,1-dimethyl-1,3-propylenediamine with 3-bromopropionic acid, ethyl 4-bromobutyrate and 5-bromovaleric acid, respectively. The products have been characterized by FTIR, Raman and NMR spectroscopy. Also B3LYP calculations have been carried out. The screening constants for 13C and 1H atoms have been calculated by the GIAO/B3LYP/6-311G(d,p) approach and analyzed. Theoretical vibrational parameters are compared with obtained experimental parameters. Estimation of the pharmacotherapeutic potential has been accomplished for the synthesized compounds on the basis of Prediction of Activity Spectra for Substances (PASSs).