• Bulletin of the Korean Chemical Society
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• v.33 no.10
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• pp.3285-3292
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• 2012

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be -0.34 and -0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1751-1755
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• 2007

The interaction of ammonium hydroxide (NH4OH) with zircaloy-4 (Zry-4) was investigated using X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES) methods. In order to study the surface chemistry of NH4OH/Zry-4 system, the binding energies of N1s, O1s and Zr3d electrons were monitored. The N1s peak intensity was remarkably increased by following cycles of Ar+ sputtering of NH4OH dosed Zry-4 surface at room temperature. Because the nitrogen stayed under the subsurface region was diffused out onto the Zry-4 surface after oxygen concentration was decreased. These could be occurred after the surface oxygen was diffused into the bulk or desorbed out from the surface until Ar+ fluence was 6.0 × 1016 Ar+/cm2 then the surface was relatively atomic deficient state. The O1s peak intensity was decreased by stepwise Ar+ sputtering. After many cycles of Ar+ sputtering, the peak intensities of Zr3d peaks did not change much but the shape of the peak clearly did change. This implies that the oxidation state of zirconium was changed during stepwise Ar+ sputtering of NH4OH/Zry-4. The Zr3d peak intensity of zirconium nitride (ZrNx) increased as the intensity of N1s (from zirconium nitride) increased but the Zr3d peak intensity of zirconium oxide (ZrOx) decreased due to the depopulation of the oxygen species on the surface region. We also observed that the peak intensity of Zr4+ was nearly same after Ar+ sputtering processes but the peak intensity of metallic zirconium increased compared to that of before the sputtering process was performed.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1141-1149
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• 2003

The structures and gas-phase ionization energies (ΔG°) of Meldrum's acid (I) and related cyclic (II-VI) and acyclic compounds (VII-IX) are investigated theoretically at the MP2/6-31+$G^*$, B3LYP/6-31+$G^*$, B3LYP/6- 311+$G^{**}$, B3LYP/6-311++G(3df,2p) and G3(+)(MP2) levels. Conformations of three neutral cyclic series vary gradually from boat (Meldrum's acid, I), to twisted chair (II) and to chair (III) as the methylene group is substituted for the ether oxygen successively. The preferred boat form of I can be ascribed to the two strong $n_O$ → σ* c-c antiperiplanar vicinal charge transfer interactions and electrostatic attraction between negatively charged C¹ and positively charged C⁴at the opposite end of the boat. All the deprotonated anionic forms have half-chair forms due to the two strong $n_C$ → π* c=0 vicinal charge transfer interactions. The dipole-dipole interaction theory cannot account for the higher acidity of Meldrum's acid (I) than dimedone (III). The origin of the anomalously high acidity of I is the strong increase in the vicinal charge transfer ($n_C$ → π* c=0) and 1,4-attrative electrostatic interactions (C¹↔C⁴) in the ionization (I → $I^-$ + $H^+$). In the acyclic series (VII-IX) the positively charged end atom, C⁴, is absent and the attractive electrostatic stabilization (C¹↔C⁴) is missing in the anionic form so that the acidities are much less than the corresponding cyclic series.

• YAKHAK HOEJI
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• v.36 no.6
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• pp.518-528
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• 1992

To determine the optimal conformation of sulfonylureas, the correlation between conformation and hypoglycemic activity of the two sulfonylureas of tolbutamide and chlorpropamide as hypoglycemic agent was studied using an empirical potential function (ECEPP/2) and the hydration shell model in the unhydrated and hydrated states. The conformational energy was minimized from several starting conformations with possible torsion angles in each molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecules in aqueous solution, the contribution of water-accessible volume of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of two sulfonylureas, it could be suggested that the hydration of sulfonylurea moiety is related to increase the hypoglycemic activity. From the calculation results, it was known that the conformational entropy is the major contribution to stabilize the low-free-energy conformations of two sulfonylureas in unhydrated state. Whereas, in hydrated state, the hydration free energy largely contributes to the total free energies of low-free-energy conformations of tolbutamide and conformational entropy contributes to stabilize the low-free-energy conformations of chlorpropamide. The torsion angles from phenyl ring to urea moiety of the low-free-energy conformations of the two sulfonylureas were shown the nearly regular trend. On the basis of these results, the conformation exhibiting the optimal hypoglycemic activity of sulfonylureas and the binding direction to pancreatic receptor site A could be predicted. Also, according to the side chain lengthening of urea moiety, tolbutamide showed various conformational change. Therefore, steric effect may be important factor in the interaction between sulfonylureas and the putative pancreatic receptor.

• Journal of the Korean Chemical Society
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• v.23 no.4
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• pp.187-197
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• 1979

The molar optical rotation of poly(cis-5-methylproline) was measured in solvent mixtures of chloroform and chloroethanol. After proper allowance for time-dependent mutarota-tions, equilibrium states between form A and form B were observed to occur with a solvent composition of 0.5~10 % chloroethanol in chloroform by volume. From the equilibrium constants, which were calculated by optical rotations at equilibrium measured at three different temperatures (5, 25, and 45 $^{circ}$C), the thermodynamic parameters-free enthalpy, enthalpy and entropy changes for the mutarotation-were evaluated. It was found that starting with equimolar concentrations of form A and form B, the forward mutarotation occurred in the solvent compositions of chloroethanol greater than 3 % by volume, whereas the reverse mutarotation resulted in solvent compositions of chloroethanol less than 3 % by volume. The changes in enthalpy and entropy for the forward mutarotation were found to be positive, while those were for the reverse mutarotation were negative. The driving forces for the forward mutarotation were found to be the increase in entropy, whereas that for the reverse mutarotation was the negative enthalpy change. The thermodynamic data were explained by the interaction between polymer and solvent, i.e., preferential hydrogen bonding of chloroethanol with the carbonyl group in form B over form A, and by difference in conformational energies between form A and form B.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.11a
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• pp.109-110
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• 2008

We have performed a density functional theory study to investigate the reaction of the $HfCl_4$ molecule on $H_2O$ terminated Si (001)-$(2\times1)$ surface. The reaction of the $HfCl_4$ molecule is more favorable on OH-terminated site than H-terminated site. The first $HfCl_4$ molecule is adsorbed on a OH-terminated site with 0.21 eV energy benefit. The second $HfCl_4$ molecule is adsorbed on the most adjacent OH-terminated site of the first molecule and the energy benefit is 0.28 eV. The third and forth molecules have same tendency with the first and second ones. The adsorption energies of the fifth and sixth $HfCl_4$ molecules are 0.01 eV, -0.06 eV respectively. Therefore, we find that the saturation Hf coverage is approximately 5/8 of the available hydroxyl site, which is $2.08\times10^{14}/cm^2$. Our model is well matched with an experimental study by reference.

• Asian Pacific Journal of Cancer Prevention
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• v.17 no.1
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• pp.51-55
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• 2016

Phytochemical investigation of Pistacia integerrima has highlighted isolation of two known compounds naringenin (1) and dihydrokaempferol (2). A crude extract and these isolated compounds were here evaluated for their effects on reversion of multidrug resistance (MDR) mediated by P-glycoprotein (P-gp). The multidrug resistance P-glycoprotein is a target for chemotherapeutic drugs from cancer cells. In the present study rhodamine-123 exclusion screening test on human mdr1 gene transfected mouse gene transfected L5178 and L5178Y mouse T-cell lymphoma cells showed excellent MDR reversing effects in a dose dependent manner. In-silico molecular docking investigations demonstrated a common binding site for Rhodamine123, and compounds naringenin and dihydrokaempferol. Our results showed that the relative docking energies estimated by docking softwares were in satisfactory correlation with the experimental activities. Preliminary interaction profile of P-gp docked complexes were also analysed in order to understand the nature of binding modes of these compounds. Our computational investigation suggested that the compounds interactions with the hydrophobic pocket of P-gp are mainly related to the inhibitory activity. Moreover this study s a platform for the discovery of novel natural compounds from herbal origin, as inhibitor molecules against the P-glycoprotein for the treatment of cancer.

• Proceedings of the Korean Vacuum Society Conference
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• 1998.02a
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• pp.135-136
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• 1998

By the ion bombardment the original discrete layered structure is damaged and a uniformly mixed layer is formed by the intermixing of the films. Immediately after this dynamic cascade mixing a structure of this mixed layer is likely to be a mixture of randomly distributed atoms. Subsequently the mixed layered structure becomes a non-equilibrium structure such as the metastable pphase because the kinetic energies of the incident ions rappidly dissippate and host atoms within the collision cascade region are quenched from a highly energetic state. The formation of the metastable transition metal alloys using ion-beam-mixing has been extensively studied for many years because of their sppecific ppropperties that differ from those of bulk materials. in ion-beam-mixing the alloy or comppound is formed due to the atomic interaction between different sppecies during ion bombardment. in this study the metastable pphase formed by ion-beam-mixing pprocess is comppared with equilibrium one by arc-melting method by GXRD and XAS. Therfore we studied the fundamental characteristics of charge redistribution uppon alloying and formation of intermetallic comppounds. The multi-layer films were depposited on a wet-oxidized Si(100) substrate by sequential electron beam evapporation at a ppressure of less than 5$\times$10-7 Torr during depposition. These compprise 4 ppairs of Co and ppt layers where thicknesses of each layer were varied in order to change the alloy compposition.

• Korean Journal of Food Science and Technology
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• v.16 no.1
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• pp.11-16
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• 1984

Rheological properties of waxy and non-waxy rice starch solutions were evaluated with a narrow gap rotational and Cannon Fenske viscometers. The gelatinized rice starch solutions containing 0.2-1.0% starch displayed pseudoplastic flow behavior. At higher starch level, degree of pseudoplasticity of waxy rice starch solutions increased, while that of non-waxy rice did not changed apparently. The consistency coefficient (K) of non-waxy rice starch solutions increased with increasing gelatinization temperature, but waxy rice starch solutions remained constant, and in alkaline aqueous solutions both of them showed increasing K values. The value of K increased exponentially with an increase in concentration. The effect of the temperature on the viscosity of the solutions followed Arrhenius' type equation, and the activation energies were in the range of 3.675-3.775 kcal/g-mol that were near to that of pure water. The changes of reduced viscosity with concentration were followed Huggin's equation and the values of intrinsic viscosity and interaction coefficient were 0.78-1.59 dl/g and 0.67-2.75, respectively.

• Nuclear Engineering and Technology
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• v.51 no.8
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• pp.2005-2012
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• 2019

This work investigated the radiation attenuation characteristics of three series of tellurite glass systems with the following compositions: 30PbO-10ZnO-xTeO₂-(60-x)B₂O₃ where x = 10, 30, 40, 50 and 60 mol%, xBaO-xB₂O₃-(100-2x)TeO₂ with x = 15-40 mol% and 50ZnO-(50-x)P₂O₅-xTeO₂, where x = 0, 10, .40 mol%. The results revealed that the attenuation parameters in all the samples decrease with increase in the energy, which implied that all the samples have better interaction with gamma photons at low energies and thus higher photon attenuating efficiency. From the three systems, the samples coded as PbZnBTe60, BaBTe70 and ZnPTe40 have the lowest half value layer values and accordingly have superior photon attenuation efficacy. The maximum effective atomic number values were found for energy less than 0.1 MeV particularly near the K-edges absorption of the heavy atomic number elements such as Te, Ba and Pb. At the lowest energy, the Z_eff values are found in the range of 62.33-66.25, 49.43-50.81 and 24.99-35.83 for series 1-3 respectively. Also, we found that the density of the glass remarkably affects the photon attenuation ability of the selected glasses. The mean free path results showed that the PbO-ZnO-TeO₂-B₂O₃ glass system has better radiation shielding efficiency than the glass samples in series 2 and 3.