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Molecules 2010, 15(8), 5644-5657; https://doi.org/10.3390/molecules15085644

Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies

Laboratory of Microbiocides Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland
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Received: 26 July 2010 / Revised: 11 August 2010 / Accepted: 13 August 2010 / Published: 16 August 2010
(This article belongs to the Section Organic Chemistry)
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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.
Keywords: N,N-dioctyl-azepanium; -piperidinium; -pyrrolidinium bromides; DFT calculations; FTIR and NMR spectra N,N-dioctyl-azepanium; -piperidinium; -pyrrolidinium bromides; DFT calculations; FTIR and NMR spectra
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Brycki, B.; Szulc, A.; Kowalczyk, I. Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies. Molecules 2010, 15, 5644-5657.

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