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

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.

In-situ Polymerization of N-(3-aminobenzyl)-N, N-dimethyl-N-dodecyl Ammonium Bromide on Glassy Carbon Electrode for Estradiol Detection

“…It can be explained that the number of the same functional groups in oligomer is increased due to polymerization. The peak at 1679.92 cm -1 is obvious, which is attributed to the C=N vibration of the anthracene ring on the main chain [22]. The peak at 1204.52 cm -1 is the vibrational motion of C-N on the main chain [23].…”

Enhanced room temperature phosphorescence of palladium‐porphyrin by dual‐ordered structure of micelle‐hybridized supramolecular gels

“…Meso‐tetra (carbonyl phenyl) palladium porphyrin (denoted as Pd‐TCPP, purity 98%) was purchased from Frontier Scientific Co. Ltd. and used as received. Cationic Gemini surfactant octane‐1,8‐bis(N,N‐dimethyl‐N‐dodecylammonium) dibromides (denoted as G 12–8‐12 ) was kindly provided by Prof. Brycki's group at Adam Mickiewicz University, Poland . The chemical structures of DBC, Pd‐TCPP and G 12–8‐12 can be found in Figure .…”

“…Cationic Gemini surfactant octane-1,8-bis(N,N-dimethyl-N-dodecylammonium) dibromides (denoted as G 12-8-12 ) was kindly provided by Prof. Brycki's group at Adam Mickiewicz University, Poland. [40,41] The chemical structures of DBC, Pd-TCPP and G 12-8-12 can be found in Figure 2. Analytical-grade benzophenone (BP), pyrene, potassium iodide (KI), sodium chloride (NaCl) and sodium fluoride (NaF) were purchased from Aladdin and used as received.…”

A Density-Functional Study of the Conformational Preference of Acetylcholine in the Neutral Hydrolysis

“…We used B3LYP functionals and the 6-311++G(d,p) basis set integrated in Gaussian 09 software [32]. The use of B3LYP functionals follows its success in our previous similar study on chemical reactions [28,33,34] and other similar cases [35,36]. The optimization-routine calculations are to obtain the stable structures and the total electronic energy of ACh + Br -, water, and AA and, more importantly, to find the stable conformers of ACh + and Ch + .…”