Study of cyclic quaternary ammonium bromides by b3lyp calculations, nmr and ftir spectroscopies

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Abstract

N,N-dioctyl-azepanium, -piperidinium and -pyrrolidinium bromides 1-3, have been obtained and characterized by FTIR and NMR spectroscopy. DFT calculations have also been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been presented. Both FTIR and Raman spectra of 1-3 are consistent with the calculated structures in the gas phase. 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. © 2010 by the authors.

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Brycki, B., Szulc, A., & Kowalczyk, I. (2010). Study of cyclic quaternary ammonium bromides by b3lyp calculations, nmr and ftir spectroscopies. Molecules, 15(8), 5644–5657. https://doi.org/10.3390/molecules15085644

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