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

✍ Scribed by Bogumił Brycki; Anna Szwajca

Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 306 KB
Volume: 879
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2007.08.005

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✦ Synopsis

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 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.

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