Spectroscopic characterization and single molecule structures of N,N-bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium salts and their hydrates

摘要

N,N-Bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium salts and their hydrates have been characterized by FTIR, Raman and NMR spectroscopy. Also B3LYP and PM5 calculations have been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been compared with the spectroscopic data. The screening constants for C-13 and H-1 atoms have been calculated by the G1AO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental H-1 and C-13 chemical shifts and the computed screening constants confirm the optimized geometry. (C) 2007 Elsevier B.V. All rights reserved.