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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

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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)
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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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Brycki, B.; Szulc, A.; Kowalczyk, I. Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies. Molecules 2010, 15, 5644-5657.

AMA Style

Brycki B, Szulc A, Kowalczyk I. Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies. Molecules. 2010; 15(8):5644-5657.

Chicago/Turabian Style

Brycki, Bogumił; Szulc, Adrianna; Kowalczyk, Iwona. 2010. "Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies." Molecules 15, no. 8: 5644-5657.



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