期刊
MOLECULES
卷 15, 期 8, 页码 5644-5657出版社
MDPI
DOI: 10.3390/molecules15085644
关键词
N,N-dioctyl-azepanium; -piperidinium; -pyrrolidinium bromides; DFT calculations; FTIR and NMR spectra
资金
- Adam Mickiewicz University, Faculty of Chemistry
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 C-13 and H-1 atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental H-1 and C-13 chemical shifts and the computed screening constants confirm the optimized geometry.
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