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• Szulc, A
• Kowalczyk, I
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• Kowalczyk, I
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• Szulc, A
• Kowalczyk, I

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

Article

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

Bogumił Brycki* , Adrianna Szulc and Iwona Kowalczyk

Laboratory of Microbiocides Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland

* Author to whom correspondence should be addressed.

Received: 26 July 2010; in revised form: 11 August 2010 / Accepted: 13 August 2010 / Published: 16 August 2010

(This article belongs to the Section Organic Synthesis)

Download PDF Full-Text [306 KB, uploaded 16 August 2010 11:04 CEST]

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

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