• Journal of Institute of Convergence Technology
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• v.5 no.2
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• pp.43-48
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• 2015

Deep eutectic solvents (DESs) are now broadly understood as a new kind of ionic liquid (IL) because they exhibit many characteristics and properties similar with ILs. The DESs made of quaternary ammonium salt blended with one of hydrogen bonding donor (HBD) compounds behave as ILs even at very low temperature. In this study, properties such as density, viscosity, surface tension, conductivity, and electrochemical behavior of DESs were reported and their applications were reviewed. Study on DESs has been drawn attention on application in metal finishing, but these solvents can be used in a variety of synthesis, and their potentials have been demonstrated in various areas. DESs are expected to offer applicability by extending the types of salts and hydrogen bond donor mixtures.

• Journal of the Korean Society of Clothing and Textiles
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• v.18 no.5
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• pp.622-627
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• 1994

The purpose of this study is to investigate the adsorption rate, adsorption quantities and the UV-Cut effects of cotton fabrics treated with several UV absorbents. The result of this study were as follows: cotton fabric treated with 2,2'-dihydroxy-4- methoxy-benzophenone shows more efficient than ones treated with 4-aminobenzoic acid and 2·hydroxy-1, 4-naphthoquinone in UV absorption. This may be due to the absorption of UV light by formation of intra moleculaar hydrogen bond. The formation of hydrogen bonds between hydrogen atoms of two hydroxy groups and one oxygen atom of carboxyl group in 2, 2'-dihydroxy-4-methoxy-benzophenone would be easier than that of the other absorbents. The adsorption isotherms of 4-aminobenzoic acid and 2-hydroxy-1, 4-naphthoquinone were similar to Freundlich type, while that of 2, 2'-Dihydroxy-4-methoxy-benzophenone was Henry type. Cotton fabrics treated with Antifade MC-100 and W Cut I-2 were just alike in UV absorption, but Antifade 8001 was inferior to the others.

• BMB Reports
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• v.29 no.4
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• pp.380-385
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• 1996

Ovomucoid third domain is a serine proteinase inhibitor protein which consists of 56 amino acid residues. A fifty picosecond molecular dynamics (MD) simulation was carried out for ovomucoid third domain protein with 5 $\AA$ layer of water molecules. A comparison of main chain atoms in the MD averaged structure with the crystal structure showed that most of the backbone structures are maintained during the simulation. Investigation of the intramolecular hydrogen bondings indicated that most of the interactions between main chain atoms were conserved, whereas those between side chains were reorganized for the period of the simulation. Especially, the side chain interactions around the scissile bond of reactive site P1 (Met18) were found to be more extensive for the MD structures. During the simulation, hydrogen bonds were maintained between the side chains of Glu19 and Arg21 as well as those of Thr17 and Glu19. Extensive side chain interactions observed in the MD structures may shed light on the question of why protein proteinase inhibitors are strong inhibitors for proteinases rather than good substrates.

• Rapid Communication in Photoscience
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• v.4 no.3
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• pp.67-69
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• 2015

FTIR spectroscopy has been employed to investigate the variation of anion-water hydrogen bonding in 1-butyl 3-methyl imidazolium tetrafluoroborate ([Bmim][$BF_4$]) ionic liquid caused by addition of organic co-solvents with various polarities. The variation was estimated by probing band shape and intensity of the OH stretching vibration of trace water present in ionic liquid at $3400-3800cm^{-1}$. The presence of polar aprotic co-solvent in ionic liquid dramatically reduces the absorptivity of the OH stretch band, indicating that the co-solvent changes the nature of anion-water hydrogen bond drastically, which might be responsible for the reduction of the viscosity of ionic liquid in the presence of the co-solvent.

• Journal of the Korean Chemical Society
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• v.32 no.6
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• pp.567-574
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• 1988

Kinetic studies on the vanadium(IV)-catalyzed oxidation of dimethylsulfoxide by hydrogen peroxide in water and aqueous methanol and ethanol show that the reaction is the first order in the concentration of dimethylsulfoxide and hydrogen peroxide, respectively. Activation parameters are also measured for the oxidation of dimethylsulfoxide. It is suggested that the rate determining step is a process involving oxidation of dimethylsulfoxide as the result of nucleophilic attack by the sulfur on the O-O bond of vanadium(V)-peroxide complex.

• Bulletin of the Korean Chemical Society
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• v.25 no.12
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• pp.1911-1916
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• 2004

The conformational preference of tetrahomodioxacalix[4]arenes with three different para substituents on the phenolic ring has been investigated by using ab initio molecular orbital theory (RHF/6-31$G^{\ast}$) and density functional theory (B3LYP/6-31$G^{\ast}$). The stability order is predicted to be cone > C-1,2-alternate > partial cone > 1,3-alternate > COC-1,2-alternate. The distorted cone conformation is found to be most stable in a gas phase and the calculated results are in agreement with the reported $^1$H NMR and X-ray experimental observations. The substitution of methylene with dimethyleneoxa bridges increases the size of the annulus of the molecule, its conformational mobility, and the number of hydrogen bonding patterns. The thermodynamic stability and the conformational characteristics of tetrahomodioxacalix[4]arenes are discussed in regards of the number of phenolic hydrogen bonding patterns and the polarity of a molecule. The substituent effects on the para position of the phenolic ring are also introduced.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.941-948
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• 2010

Ab initio and density functional theory methods have been employed to study all theoretically possible conformers of fluoroacetic acid. Molecular geometries and energetic of cis and trans monomers and cis dimers in gaseous phase have been obtained using HF, B3LYP and MP2 levels of theory, implementing 6-311++G(d,p) basis set. It was found that cis rotamers are more stable. In addition, it was found that in comparison with acetic acid the strength of hydrogen bonding in fluoroacetic acid decreased. The infrared spectrum frequencies and the vibrational frequency shifts are reported. Natural population and atom in molecule analysis performed to predict electrostatic interactions in the cyclic H-bonded complexes and charges. The proton transfer reaction is studied and activation energy is compared with acetic acid proton transfer reaction.

• Bulletin of the Korean Chemical Society
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• v.30 no.3
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• pp.589-594
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• 2009

We have performed DFT B3LYP/6-31G(d,p) calculations to investigate the complexation behaviors of the ethyl ester derivative of p-tert-butylcalix[6]arene (1) toward a variety of alkylammonium ions. We have studied the binding sites of these host-guest complexes focusing on the p-tert-butylcalix[6]arene pocket (endo) of 1. The smaller alkylammonium cations have the better complexation efficiency than the bulkier alkylammonium ions with the p-tert-butylcalix[6]aryl ester. The hydrogen-bonding of N-H$\ldots$O is one of the important factors for the complexation behavior of the p-tert-butylcalix[6]aryl ester, in addition to the NH-aromatic π, CH-aromatic π and electrostatic interactions, and the steric hindrance of alkylammonium cation. The hydrogen-bonded distances and angles of N-H$\ldots$O are reported for the complexes of the p-tert-butylcalix[6]aryl ester with various alkylammonium ions.

• Bulletin of the Korean Chemical Society
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• v.27 no.11
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• pp.1737-1740
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• 2006

The optimized structures and complexation energies of bis(18-crown-6-ether) analogue (2) of Trgers base (1) with a series of primary alkylbisammonium ions have been calculated by DFT B3LYP/6-31G(d,p) method. The calculated complexation efficiency (-142.84 kcal/mol) of 2 for butane-1,4-diylbisammonium guest is better than twice of the value (-61.40 kcal/mol) for butylammonium ion. The multiple hydrogen-bond abilities for the complexes are described as the function of the length of the alkyl substituents of the bisammonium guests with normal-alkyl chain [$-(CH_2)_{n-}$, n = 4-8]. The longer bisammonium guest shows the stronger hydrogen-bonding characterizations (the distance and the quasi-linear angle of the N-H…O) to the host 2 than the shorter bisammonium ions. These calculated results agree with the experimental data of the complexation of 2 with bisammonium salts ([$NH_3(CH_2)_nNH_3$] $Cl_2$).

• Journal of the Korean Magnetic Resonance Society
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• v.19 no.1
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• pp.29-35
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• 2015

The microscopic dynamics of $CsH_2PO_4$, with two distinct hydrogen bond lengths, are studied by static nuclear magnetic resonance (NMR) and magic angle spinning (MAS) NMR. The proton dynamics of the two crystallographically inequivalent hydrogen sites were discussed in terms of the $^1H$ NMR and $^1H$ MAS NMR spectra. Although the hydrogen bonds have two inequivalent sites, H(1) and H(2), distinct proton dynamics for the two sites were not found. Further, the $^{133}Cs$ spectrum is more or less continuous near $T_{C1}$ (=153 K). Finally, the phase transition mechanism of $T_{C1}$ in $CsH_2PO_4$ is related to the ordering of protons.