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Molecules. 2010 Aug 16;15(8):5644-57. doi: 10.3390/molecules15085644.

Study of cyclic quaternary ammonium bromides by B3LYP calculations, NMR and FTIR spectroscopies.

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1
Laboratory of Microbiocides Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, PoznaƄ, Poland. brycki@amu.edu.pl

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.

PMID:
20714318
DOI:
10.3390/molecules15085644
[Indexed for MEDLINE]
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