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

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...

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Autores principales: Brycki, Bogumil, Szulc, Adrianna, Kowalczyk, Iwona
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2010
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6257784/
https://www.ncbi.nlm.nih.gov/pubmed/20714318
http://dx.doi.org/10.3390/molecules15085644
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author Brycki, Bogumil
Szulc, Adrianna
Kowalczyk, Iwona
author_facet Brycki, Bogumil
Szulc, Adrianna
Kowalczyk, Iwona
author_sort Brycki, Bogumil
collection PubMed
description 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 (13)C and (1)H atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental (1)H and (13)C chemical shifts and the computed screening constants confirm the optimized geometry.
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spelling pubmed-62577842018-12-06 Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies Brycki, Bogumil Szulc, Adrianna Kowalczyk, Iwona Molecules Article 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 (13)C and (1)H atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental (1)H and (13)C chemical shifts and the computed screening constants confirm the optimized geometry. MDPI 2010-08-16 /pmc/articles/PMC6257784/ /pubmed/20714318 http://dx.doi.org/10.3390/molecules15085644 Text en © 2010 by the authors; http://creativecommons.org/licenses/by/3.0/ licensee MDPI, Basel, Switzerland. This article is an Open Access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Brycki, Bogumil
Szulc, Adrianna
Kowalczyk, Iwona
Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies
title Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies
title_full Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies
title_fullStr Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies
title_full_unstemmed Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies
title_short Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies
title_sort study of cyclic quaternary ammonium bromides by b3lyp calculations, nmr and ftir spectroscopies
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6257784/
https://www.ncbi.nlm.nih.gov/pubmed/20714318
http://dx.doi.org/10.3390/molecules15085644
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