• Bulletin of the Korean Chemical Society
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• v.29 no.12
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• pp.2355-2360
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• 2008

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1032-1036
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• 1998

Intercalation compounds of organic anions into layered double hydroxides (LDH) are synthesized by the coprecipitation route. X-ray diffraction data reveal that the intercalated terephthalate (TP), naphthalene-2,6-disulfonate (NA26), and anthraquinone-2,6-disulfonate (AQ26) are arranged with their molecular planes perpendicular to the hydroxide layer. HPLC data show that 26.2% of TP and 73.8% of AQ26 are cointercalated, whereas NA26 is not intercalated into the Zn/Al-LDH. These results indicate the possibility of a molecular recognition ability of Zn/Al-LDH. The molecular recognition ability of intercalation into Zn/Al-LDH is in the order AQ26 > TP >> NA26.

• Journal of the Korean Chemical Society
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• v.63 no.4
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• pp.237-245
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• 2019

Hydrogen bihalide anions, $XHX^-$ (X = F, Cl, and Br) have been studied by high level ab initio methods to determine the molecular structure, vibrational frequencies, and energetics of the anions. All bihalide anions are found to be of linear and symmetric structures, and the calculated bond lengths are consistent with experimental data. The harmonic frequencies exhibit large deviations from the experimental frequencies, suggesting the vibrations of these anions are very anharmonic. Two different approaches, the VSCF and VPT2 methods, are employed to calculate the anharmonic frequencies, and the results are compared with the experimental frequencies. While the ${\nu}_1$ and ${\nu}_2$ frequencies are in reasonable agreement with the experimental values, the ${\nu}_3$ and ${\nu}_1+{\nu}_3$ frequencies still exhibit large deviations. The hydrogen-bond energies and enthalpies are calculated at various levels including the W1BD and G4 composite methods. The hydrogen-bond enthalpies calculated are in good agreement with the experimental values.

• Bulletin of the Korean Chemical Society
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• v.28 no.9
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• pp.1531-1534
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• 2007

Anion receptor based on 2-imidazolidone molecular scaffold has been synthesized. Anion binding studies carried out using 1H NMR and UV?vis spectroscopy revealed that this receptor 6 displays selectivity for the for the oxyanions such as acetate and dihydrogenphosphate ions and the affinity for the anions simply reflects the basicity of anions.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.115-125
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• 2014

We investigate dissociation of diatomic molecules and anions using density functional theory (DFT) and density-corrected density functional theory (DC-DFT). We scan the potential energy curve of CH, NH and NO neutral molecule and its anion with both DFT and DC-DFT (in form of Hartree-Fock DFT, HF-DFT) using various functionals. Using CCSD(T) results as reference, we perform the error decomposition scheme recently proposed by Kim et al. The results show while most neutrals are $functio{\acute{n}}al$ error $domi{\bar{n}}ating$ normal calculations, $CH^-$ and $NO^-$ anions are density-driven error dominating abnormal calculations. In case of $NH^-$, traditional DFT goes to a wrong dissociation limit indicating abnormality, but both HF-DFT and CCSD(T) results need further investigation due to the kinks on the curve.

• Journal of the Korean institute of surface engineering
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• v.49 no.2
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• pp.130-134
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• 2016

The anodization of ADC12 aluminum alloy was investigated in the metal anionic acid media. Anodic oxide films containing foreign elements were formed on ADC12 Al alloy by anodization in the anion complex solution. Furthermore, the rough surface and cracks were considerably smoothened by the deposit of metal anions. When the size of metal anion was small, relatively large amount of metal anions was loaded in anodic films. Existence of $MoO_3$, $TiO_2$ and MgO was confirmed by XPS. According to the results of Tafel analysis, Mo oxide represented the most noble anti-corrosion potential due to $MoS_2$ formation. Corrosion current densities were generally higher than that of pristine anodic oxide without anion complexes.

• Bulletin of the Korean Chemical Society
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• v.23 no.12
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• pp.1744-1748
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• 2002

Trifluoroacetate anion as a connector has been studied on $AgCF_3CO_2$ with 3,3'-$Py_2X$(X=O vs S) produces 1 : 1 adducts of [Ag($CF_3CO_2$)(3,3'-$Py_2X<$)]. Crystallographic characterization of [Ag($CF_3CO_2$)(3,3'-$Py_2X$)](monoclinic $P2_1$a=7.383(1)$\AA$b=19.801(3)$\AA$c=9.297(3)$\AA$,$\beta$=$100.26(2)^{\circ}$,V=1337.4(5) $\AA^3$, Z=2, R=0.0386) reveals that the 3,3'-$Py_2O$ spacer connects two silver ions to give a single strand and that the single strands are linked via the trifluoroacetate anions in an "up and down even-bridge" to give an elegant molecular grid. The framework of [$Ag(CF_3CO_2)(3,3'-Py_2X)$](monoclinic $P2_1/c$a=8.331(2)$\AA$b=14.010(2)$\AA$,c=11.926(3 $\AA$$\beta$=$93.70(2)^{\circ}$=1385.1(6)$\AA^3$, Z=4, R=0.0589) is a single-strand. The single strands are connected via the trifluoroacetate anions in a double-bridge, resulting in a typical molecular chicken-wire. The trifluoroacetate anion as a connector appears to be primarily associated with its moderately coordinating ability. Their structural features have been discussed based on the anion exchangeability. Thermal analyses indicate that the compounds are stable up to approximately $200^{\circ}C$.

• Journal of the Korean Chemical Society
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• v.13 no.3
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• pp.209-214
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• 1969

The experiment have been carried out for the determination of aggregation state of isopolytantalate anion in aqueous solution by using "Ultracentrifuge Method". The molecular weight of this anion at pH 10.7 could be determined as a heptatantalate anion $Ta_7O_{22}^{9-}$.

• Bulletin of the Korean Chemical Society
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• v.25 no.10
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• pp.1495-1498
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• 2004

A novel-type of structurally simple fluorescent chemosensor for oxalic acid was designed, synthesized, and evaluated to show that it detects oxalic acid in methanol with high selectivity over other anions including monoand dibasic carboxylic acids.

• Bulletin of the Korean Chemical Society
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• v.33 no.11
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• pp.3601-3606
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• 2012

Structural properties of a small hexapeptide molecule modeled after metal-binding siderochrome immersed in a room-temperature ionic liquid (RTIL) are studied via molecular dynamics simulations. We consider two different RTILs, each of which is made up of the same cationic species, 1-butyl-3-methylimidazolium ($BMI^+$), but different anions, hexafluorophosphate ($PF_6{^-}$) and chloride ($Cl^-$). We investigate how anionic properties such as hydrophobicity/hydrophilicity or hydrogen bonding capability affect the stabilization of the peptide in RTILs. To examine the effect of peptide-RTIL electrostatic interactions on solvation, we also consider a hypothetical solvent $BMI^0Cl^0$, a non-ionic counter-part of $BMI^+Cl^-$. For reference, we investigate solvation structures in common polar solvents, water and dimethylsulfoxide (DMSO). Comparison of $BMI^+Cl^-$ and $BMI^0Cl^0$ shows that electrostatic interactions of the peptide and RTIL play a significant role in the conformational fluctuation of the peptide. For example, strong electrostatic interactions between the two favor an extended conformation of the peptide by reducing its structural fluctuations. The hydrophobicity/hydrophilicity of RTIL anions also exerts a notable influence; specifically, structural fluctuations of the peptide become reduced in more hydrophilic $BMI^+Cl^-$, compared with those in more hydrophobic $BMI^+PF_6{^-}$. This is ascribed to the good hydrogen-bond accepting power of chloride anions, which enables them to bind strongly to hydroxyl groups of the peptide and to stabilize its structure. Transport properties of the peptide are examined briefly. Translations of the peptide significantly slow down in highly viscous RTILs.