title: Synthesis and characterization of alkylammonium zwitterionic amino acids derivatives by FTIR, NMR spectroscopy and DFT calculations.
abstract: 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).
authors.forename: Iwona
authors.initials: I
authors.lastname: Kowałczyk
mesh_terms: D000596:Amino Acids / Q000138:chemical synthesis* / Q000737:chemistry* / Q000494:pharmacology; D064751:Ammonium Compounds / Q000737:chemistry*; D060326:Chemistry Techniques, Synthetic; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000596:Amino Acids; D064751:Ammonium Compounds