• 대한화학회지
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• 제59권5호
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• pp.429-433
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• 2015

The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4NDCN_xNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CN_xNT. The (Sc/4ND)₁₀-CN_xNT can store up to 50H₂ molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H₂ to add one H₂ molecule, which assures reversible storage of H₂ molecules under ambient conditions.

• Bulletin of the Korean Chemical Society
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• 제28권3호
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• pp.427-431
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• 2007

In order to gain insight into the molecular changes at the protein level in plants exposed to low temperature for a long period of time (vernalization), proteome analyses of vernalization-treated Arabidopsis thaliana have been carried out by two-dimensional gel electrophoresis followed by matrix-assisted laser desorption/ ionization time-of-flight mass spectrometry. Fourteen proteins including ATP binding/GTP binding/translation elongation factor and glycine-rich RNA-binding protein 7 (GRP7) showed differential expression in vernalization-treated Arabidopsis thaliana. GRP7 showed the most dramatic increase in expression suggesting its involvement in response to vernalization treatment.

• Bulletin of the Korean Chemical Society
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• 제29권4호
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• pp.736-740
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• 2008

The interaction of myelin basic protein (MBP) from bovine central nervous system with divalent calcium ion was studied by isothermal titration calorimetry at 27 ${^{\circ}C}$ in aqueous solution. The extended solvation model was used to reproduce the enthalpies of $Co^{2+}$-MBP interaction over the whole $Co^{2+}$ concentrations. The solvation parameters recovered from the solvation model were attributed to the structural change of MBP due to the metal ion interaction. It was found that there is a set of three identical and noninteracting binding sites for $Co^{2+}$ ions. The association equilibrium constant is 0.015 ${\mu}M^{-1}$. The molar enthalpy of binding is $\Delta$H = −14.60 kJ $mol^{-1}$.

• 대한화학회지
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• 제16권2호
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• pp.59-63
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• 1972

In connection with two electron binding energy of each bond of saturated hydrocarbons, C-C bond fission and hydrogen abstraction from C-H bond are discussed by means of two center Huckel method. A beautiful correlation could be noticed between the observed bond dissociation energy and the calculated bond energy except for n-butane. Bond dissociation energies between C-C bond were also related to C-C bond fission. We could also find a very close relation between the relative easiness of hydrogen abstraction and the calculated binding energy of C-H bond. In other words, C-H bonds of tertiary hydrogen have been noticed as most weakely bonded and hence the tertiary hydrogen would most easily from the paraffins. In addition, the C-H binding energy is discussed applying ionic character of C-H bond which is derived from its dipole moment (0.4D)

• Bulletin of the Korean Chemical Society
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• 제34권4호
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• pp.1145-1152
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• 2013

The rate constant of alkaline fading of methyl green ($ME^{2+}$) was measured in the presence of non ionic (TX-100), cationic (DTAB) and anionic (SDS) surfactants. $ME^{2+}$ hydrolyses and fades in neutral water and in this work we search the effects of surfactants on its fading rate. The rate of reaction showed remarkable dependence on the electrical charge of the used surfactants. It was observed that the reaction rate constant decreased in the presence of DTAB and SDS and increased in the presence of TX-100. Binding constants of $ME^{2+}$ to TX-100, DTAB and SDS and the related thermodynamic parameters were obtained by classical (or stoichiometric) model. The results show that binding of $ME^{2+}$ to TX-100 and DTAB are two-region and that of SDS is three-region. Also, the binding constants of $ME^{2+}$ to surfactant molecules in DTAB/TX-100 and SDS/TX-100 mixed solutions and their stoichiometric ratios were obtained.

• Bulletin of the Korean Chemical Society
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• 제30권8호
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• pp.1743-1748
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• 2009

Novel 2-aminothiazolinium based tripodal receptors were designed and synthesized. The binding property of these receptors toward various anions was investigated by the isothermal titration calorimetry (ITC) method. Receptor 4 recognized the acetate anion with 1:1 stoichiometry, whereas it bound the other oxoanions such as sulfate and phosphate in complex modes. By modifying the phenyl groups at the 4-position of the thiazoline rings of the tripodal receptor 4 to induce a mutual aromatic stacking interaction among the three ligands, receptor 10 showed totally different binding behavior, which gave rise to the 1:1 binding mode for the sulfate anion. This result was confirmed by ESI MS spectrometry.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.829-834
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• 2010

Ligand variation was carried out on a cobalt(III) complex of Salen-type ligand comprised of 1,2-cyclohexenediamine and salicylaldehyde bearing a methyl substituent on 3-position and -[$CMe(CH_2CH_2CH_2N^+Bu_3)_2$] on 5-position, which is a highly active catalyst for $CO_2$/propylene oxide copolymerization. Replacement of the methyl substituent with bulky isopropyl group resulted in alteration of the binding mode, consequently lowering turnover frequency significantly. Replacement with an ethyl group preserved binding mode and activity. Replacement of the tributylammonium unit with trihexylammonium or trioctylammonium, or replacement of 1,2-cyclohexenediamino unit with -$NC(Me)_2CH_2N$- decreased activity, even though the binding mode was unaltered.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.367-373
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• 2013

The ruthenium(II) ferrocenyl heterocyclic thiosemicarbazone complexes of the type $[RuCl(CO)(EPh_3)]_2L$ (where E = P/As; L = binucleating monobasic tridendate thiosemicarbazone ligand) have been investigated. Strutural features were determined by analytical and spectral techniques. Binding of these complexes with CT-DNA by absorption spectral study indicates that the ruthenium(II) complexes form adducts with DNA and has intrinsic binding constant in the range of $3.3{\times}10^4-1.2{\times}10^5M^{-1}$. The complexes exhibit a remarkable DNA cleavage activity with CT-DNA in the presence of hydrogen oxide and the cleavage activity depends on dosage.

• Bulletin of the Korean Chemical Society
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• 제18권1호
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• pp.18-23
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• 1997

Data from structure/activity studies in vir gene induction system have led to evaluate the working hypothesis of interaction between phenolic inducers and phenol binding proteins. The primary specificity in the association of a phenolic inducer with its receptor in our system is hypothesized to be the hydrogen bonding interactions through the ortho methoxy substituents as well as the proton transfer between the inducer and the binding protein. In this paper the proposed working model for phenol-mediating signal transduction was evaluated in several ways. The importance of the general acid-base catalysis was first addressed by the presence of an acidic residue and a basic residue in the phenol binding protein. Series of compounds were tested for vir gene expression activity to confirm the generation of a strong nucleophile by an acidic residue and an involvement of a basic residue as a proton acceptor. An attempt was made to correlate the pKa values of the phenolic compounds with vir gene induction activities as inducers to further support the proposed proton transfer mechanism. Finally, it was also observed that the regioselectively attached methoxy group on phenol compounds is required as the proper hydrogen bond acceptor.

• Bulletin of the Korean Chemical Society
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• 제2권1호
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• pp.24-28
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• 1981

Theoretical studies of the sodium cation binding and the isotope hydration effects on the static model compound B-DNA have been qualitatively elucidated by using empirical potential energy functions. In the first place, the sodium cations bound to phosphate anions and their hydration scheme have been optimized and have given a reasonable agreement with other theoretical results and experimental studies. In the second stage, the isotope effect on the hydration through the substitution of $D_2O\;for\;H_2O$ has been carried out by the same procedure. The stabilization of B-DNA has been explained and compared in terms of the sodium cation binding to phosphate anions and its hydration in both cases of $H_2O\;and\;D_2O$.