T. Borowiak, I. Wolska, Piotr Jensz
Nov 26, 2008
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Influential Citations
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Journal
Journal of Molecular Structure
Abstract
Abstract 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 13 C and 1 H atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental 1 H and 13 C 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 C H⋯O bonds. The supramolecular structure is organized into hydrophilic and hydrophobic segments.