• Bulletin of the Korean Chemical Society
• /
• v.24 no.1
• /
• pp.75-80
• /
• 2003

The structures and complexation energies of penta-O-alkylated 1b and penta-O-tert-butyl ester 1e of p-tert-butylcalix[5]arene and their simplified structures (2b and 2e) toward a series of alkyl ammonium guests have been calculated by a semi-empirical AM1 method. For AM1 calculations, complexation efficiencies of the simplified host 2e are very similar to the values of host 1e. The complexes of simplified host 2e with alkyl ammonium ions also have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies for 2e by ab initio method have been found to be bigger in magnitude than the values obtained by AM1 calculations for linear alkyl ammonium guests. Calculation results show that all of the calix[5]aryl derivatives investigated in this study have much better complexation ability toward ammonium cation without alkyl group compared with other alkyl ammonium guests. Ab initio calculations also well duplicate the molecular discriminating behaviors of calix[5]arene derivative 2e between butyl ammonium ions: $n-BuNH_3^+\;>\;iso-BuNH_3^+\;>\;sec-BuNH_3^+\;>\;tert-BuNH_3^+$.

• Bulletin of the Korean Chemical Society
• /
• v.23 no.6
• /
• pp.891-896
• /
• 2002

The structures and energies of p-tert-butylcalix[4]crown-6-ether(1) in various conformers and their alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparison with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexes focusing on the binding sites of $crown-\sigma-enther$ moiety or benzene-rings pocket of the host molecule 1. These calculations revealed that the crown moiey has better complexation efficiency than upper rim part of calyx[4]arene that is in similar trend to the cone-shaped complexes.

• Bulletin of the Korean Chemical Society
• /
• v.21 no.5
• /
• pp.465-470
• /
• 2000

The conformations and energies of p-tert-butylcalix[4] crown-6-ether (1) and its alkyl ammonium complexes have been simulated by AM1 semi-empirical quantum mechanics and molecular mechanics calculations using a variety of forcefields (MM2, MM+, CVFF). We performed molecular dynamics calculations to simulate the behavior of these coplexes primartily focusing on the three representative conformations (cone, partial cone, 1,3-alternate) of host molecule 1. When we performed AM1 semi-empirical and molecular mechanics calculations, the one conformation was generally found to be most stable for all the employed calculation methods. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety. The complexation enthalpy calculations revealed that the alkyl amonium cations having smaller and linear alkyl group showed the better complexation efficiencies when combined with p-tert-butylcalix[4]crown-6-ether, that is in satisfactory agreement with the experimental results.

• Journal of Electrochemical Science and Technology
• /
• v.8 no.1
• /
• pp.1-6
• /
• 2017

The conductivity of the electrolyte used plays a critical role in the optimization of the performance of electrochemical double layer capacitors. However, when the difference in the conductivities of different electrolytes is not significant (only 10-20%), the conductivity has little effect on the capacitance. On the other, unlike the conductivity and viscosity of the electrolyte, the cation size directly influences the capacitance. Cyclic ions have a smaller effective radius than that of the corresponding acyclic ions because the acyclic alkyl groups have a greater number of conformational degrees of freedom, such as the rotational, bending, and stretching modes. Consequently, because of the smaller effective size of the cyclic ions, cells containing electrolytes with such ions exhibit higher capacitances than do those with their acyclic counterparts.

• Bulletin of the Korean Chemical Society
• /
• v.21 no.11
• /
• pp.1119-1124
• /
• 2000

$\beta-Cyclodextrin$ derivatives connected with diaza-18-crown-6 through flexible bridges (R) at the secondary face 1a-c (1a: R = $-(CH_2)4-;$ 1b: R = $-CH_2CH_2OCH_2CH2-;$ 1c: R = $-(CH_2)8-)$ have been prepared. The associa tion constants of 1 with (2-naphthoxy)alkylammonium ions (2a: alkyl = butyl; 2b: alkyl = octyl) were determined by induced circular dichroism (ICD) spectroscopy and it was found that the derivatization of $\beta-CD$ with the diazacrown resulted in enhanced binding with 2, compared to the native $\beta-CD.$ ICD Characteristics of the host-guest complexes indicate that a part of the alkylammonium moiety of 2 is protruded from the secondary side of the $\beta-CD$ cavity, and the guest molecules 2a and 2b move to the secondary and primary side, respectively, to make the binding of the ammonium group with the diaza-18-crown-6 moiety more feasible. The energy accompanied by the relocation of the guest molecules inside $\beta-CD$ moiety is compensated by the interaction energy between the ammonium ion and diazacrown ether.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.12
• /
• pp.2299-2302
• /
• 2007

A series of quaternary ammonium-based ionic liquids (ILs) containing an alkyl carbonate group on the cation was first prepared and their physical and electrochemical properties including density, viscosity, thermal stability, electrochemical stability, and ionic conductivity were reported. These ILs exhibited wide electrochemical windows of at least 5.0 V and relatively high conductivities. In contrast to dialkyl-substituted ionic liquids, the ILs with an alkyl carbonate group on the cation showed much smaller drop in conductivities when mixed with a lithium salt, due to the interaction of lithium ions with carbonate groups. Upon interaction with a Li salt, the carbonyl stretching frequency of the carbonate group shifted to a lower frequency whereas the peak associated with C-O single bond moved to a higher frequency.

• Analytical Science and Technology
• /
• v.12 no.6
• /
• pp.521-527
• /
• 1999

In this study, capillary columns for ion chromatography were developed to analyze trace amount of ions in samples. When small I.D. capillary columns are used in ion chromatography, the typical flow rate of the mobile phase is $5{\sim}15{\mu}L/min$ and the typical column length is 50~150 mm. The capillary columns were made using RSL-300 fused silica capillary(I.D.: 0.53 mm, O.D.: 0.67 mm) and AG14 column resin(support : polystyrene-divinylbenzene, functional group : alkyl quaternary ammonium). The new conductivity cell and suppressor were also developed and made for capillary column ion chromatography. When several anions (fluoride, nitrite, nitrate, chlorate) were analyzed using these capillary columns, reproducible and good chromatograms were obtained.

• Korean Chemical Engineering Research
• /
• v.46 no.2
• /
• pp.436-442
• /
• 2008

Organic-inorganic hybrid mesoporous anion-exchange resins were prepared for the adsorption of anions from aqueous solutions. The prepared samples were characterized using nitrogen adsorption-desorption measurements, Fourier transform infrared (FTIR) spectroscopy, and elemental analyses. Batch and kinetic experiments were performed to examine the anion-exchange performances of the prepared samples. Among the prepared samples, the hybrid mesoporous anion-exchange resins functionalized with tributylammonium groups showed higher adsorption capacities for perrhenate ions than did the resin functionalized with trimethylammonium groups. The surfactant, hexadecylamine, which had hydrophobic alkyl chains, also showed affinity for hydrophobic perrhenate anions.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.11
• /
• pp.1985-1992
• /
• 2007

Ordered mesoporous silica (MCM-41) materials with different textural properties were prepared using alkyl (dodecyl, cetyl, eicosane) trimethyl ammonium bromide (DTAB, CTAB, ETAB, respectively) as structure directing surfactants, functionalized with amine groups and used as adsorbent for the toxic metal ions, Cr (VI), As (V), Pb (II) and Hg (II). Amino functionalization of mesoporous MCM-41 was achieved by cocondensation of N-[3-(trimethoxysilyl)-propyl] aniline with tetraethyl orthosilicate. Adsorption isotherm and adsorption capacity of the amine functionalized materials for Cr (VI), As (V), Pb (II) and Hg (II) ions were followed by inductively coupled plasma mass spectrometry (ICP-MS). Results demonstrate that amine functionalized MCM-41 prepared with ETAB showed higher adsorption capacity for Cr (VI), As (V), Pb (II) and Hg (II) ions in comparison to MCM-41 prepared with CTAB and DTAB. The higher adsorption capacity for MCM-41(ETAB) was correlated with amine content in the material (determined by CHN analysis) and relative decrease in pore volume and pore diameter. X-ray diffraction (XRD) analysis, nitrogen adsorptiondesorption measurements and Fourier Transform infrared spectrometry (FTIR) were used to follow the changes in the textural parameters and surface properties of the mesoporous materials as a result of amine functionalization to correlate with the adsorption characteristics. The adsorption process was found to depend on the pH of the medium.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
• /
• v.21 no.2
• /
• pp.188-193
• /
• 2008

Epoxy/Organically Modified Layered Silicate Nanocomposites were prepared by dispersing synthetic layered silicate modified with alkyl ammonium ions. In the dispersing process, the organically modified layered silicate were mixed in epoxy resin with shearing, and aggregation of the silicate were removed by centrifugal separation after mixing epoxy resin and silicates. Micrographs taken by transmission electron microscopy(TEM) indicate that the nanocomposites have a mixed morphology including both parallel silicate layers and exfoliated silicate layers area, As the thermal properties, the glass transition temperature of the nanocomposites was shifted to a higher temperature($+6^{\circ}C$)than pure epoxy. Furthermore, dispersion of OMLS will prevented relative permittivity from increasing at a high temperature above the glass transition temperature.