Polyamines. Part II: Spectroscopic properties of N,N-dimethyl-3-phthalimidopropylammonium acetate and hydrochloride and supramolecular interactions in their crystals

Add time:07/24/2019    Source:sciencedirect.com

N,N-Dimethyl-3-phthalimidopropylammonium acetate and hydrochloride have been characterized by X-ray diffraction, FT-IR, Raman and NMR spectroscopy. Also B3LYP and DFT 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 X-ray data. The screening constants for 13C and 1H atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental 1H and 13C chemical shifts and the computed screening constants confirm the optimized geometry. The packing of the both molecules is dominated by hydrogen bonds, including the weak CH⋯O bonds. The supramolecular structure is organized into hydrophilic and hydrophobic segments.

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