• Journal of the Korean Chemical Society
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• v.42 no.1
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• pp.1-8
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• 1998

Molecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles is performed with the aid of MNDO and ab initio calculations. The proton affinities are calculated at the 6-31G and 6-31G basis set for the optimized geometry. The proton affinities are also studied for various substituted thiazoles with the electron-donating and electron-withdrawing groups to estimate substituent effect on the proton affinity of thiazoles. It is found that the thiazole with nitrogen atom aligned inward to the DNA minor groove exhibit higher proton affinity and electron-donating substituents increase the proton affinity of thiazoles.ĀȀꃏ?⨀缾ĀȀ會ĀȀ?⨀ꖓĀĀȀ會ĀȀ僐?⨀聥ꖓĀĀȀ會ĀȀ꣐?⨀聐缾ĀȀ會ĀȀÑ?⨀ၑ缾ĀȀ會ĀȀ壑?⨀ꁑ缾ᨀĀꀏ會Āꀏ냑?⨀⡒缾᐀Āꀏ會Āꀏ࣒?⨀끒缾ᰀĀꀏ會Āꀏ惒?⨀ꁩꖓȀĀꀏ會Āꀏ룒?⨀⡪ꖓሀĀꀏ會Āꀏდ?⨀ᤐ돀삺?⨀塨?⨀飣?⨀돐룣?⨀偠잖⨀샣?⨀줏덐탣?⨀젏ꠏܞ
Ȍ蠀
ᥲ⴯

ͧ
Molecua及컲ࡔ
ȏᰗۊऀں
Molecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles

• Journal of the Korean Chemical Society
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• v.40 no.5
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• pp.365-373
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• 1996

A series of new dimesogenic compounds, di-4-(p-substituted phenoxycarbonyl) phenoxyethyltetramethyldisiloxanes, were prepared and identified. Another compound having a $\beta$-naphthyl group in the place of a p-substituted phenyl ring was also synthesized. The results were as follows, 1) The compounds were synthesized with considerably high yields in the range of 85% to 95%. 2) All of the compounds are enantiotropic and form smectic phase in melt, the compound with $X=NO_2$ is $S_A$ while the remaining ones are SB. 3) Liguid crystalline phase transion of the compounds were influenced in corporations of the size and electron affinity of the substituent. 4) The heats of melting ΔHm, are particulary low, while the heats of isotropization, ΔHi, are comparable to other dimesogenic compounds. 5) The smectic group efficiency of the substituents in the compounds is in the order of $H

• Membrane Journal
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• v.30 no.6
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• pp.450-459
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• 2020

Membrane-based separations have the potential to reduce energy consumption and environmental impact associated with conventional processes. However, many researches have been done to develop new membrane materials with greater selectivity and permeability. Here, we report highly selective membranes by introducing bulky ethyl substituents into the polyimide. The ethyl group in the ortho position to the imide nitrogen interferes the chain packing and increases chain stiffness and the distance between the polymer chains. The polyimide membranes were synthesized from various aromatic dianhydrides and 4,4'-methylenebis(2,6-diethylaniline) (MDEA). The synthesized membranes with increased gas diffusion length due to bulky substituents showed improved propylene/propane (C3H6/C3H8) selectivity. Single gas permeation showed high C3H6/C3H8 selectivity of 14.5, and C3H6 permeability of 7.0 barrer was found in MDEA-polyimide. Mixed-gas permeation results also demonstrate that MDEA-polyimide can achieve high selectivity in mixed-gas environment. Furthermore, this approach could significantly increase the feasibility of economic propylene separation compared to conventional polymer materials.

• The Academic Congress of Korean Shoulder and Elbow Society
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• 2003.11a
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• pp.175-180
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• 2003

상완골 근위부 골절의 치료를 위해서 실시하는 상완골 두 치환술은 고난도의 수술이다. 그러나 수술 수기에 만전을 기하고 골절을 위해서 특별하게 고안된 치환물을 사용하면 통증을 해소되는 것은 물론이며 대부분의 견관절 기능도 회복이 가능하다고 생각한다. 또한 보다 좋은 결과를 얻기 위해서는 치환물과 수술 수기 등에 대해서 지속적인 개선이 매우 중요하다고 생각한다.

• Journal of the Korean Chemical Society
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• v.52 no.4
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• pp.369-379
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• 2008

• Korean Journal of Soil Science and Fertilizer
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• v.17 no.4
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• pp.337-342
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• 1984

224 profiles representing 19 soil series were subjected to multiple regresion analysis to determine the relative contribution of organic matter(OM) and clay content to total cation exchange capacity(CEC) in sandy soil. The independent variables were OM and clay, with the dependent variable CEC. Simple correlation coefficients showed high significance at CEC-OM and CEC-clay. The partial regression coefficients indicated that CEC for each gram of OM was calculated to be 0.549 and 1.351 meq of top and subsoil. The clay contributions of top and subsoil were 0.247 and 0.226 meq, respectively. The standard partial regression coefficients appeared that clay content was 1.23 times as important as orgnic matter in predicting CEC.

• Journal of the Korean Chemical Society
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• v.37 no.6
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• pp.577-584
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• 1993

The reaction rates of para-substituted benzoyl chlorides with substituted pyridines have been measured employing the conductometry method in acetonitrile, and pseudo-first order and second order rate constants are determined at various pressures and temperatures. The activation parameters (${\Delta}V^\neq, {\Delta}{\beta}^{\neq}, {\Delta}H^{\neq}, {\Delta}S^{\neq} {\Delta}G^{\neq}$) and the Hammett ρ-values are determined from the values of rate constants. The values of △${\Delta}V^\neq, {\Delta}{\beta}^{\neq}and {\Delta}S^{\neq}$ are all negative. The Hammett ρ-values are negative for the nucleophile (ρ$_X$), and positive for the substrate (ρ$_Y$) over the pressure range studied. The results of kinetic studies for pressure and substituent show that these reactions proceed in typical S$_N$2 reaction mechanism and in bond formation favored with elevating pressure.

• Journal of the Korean Chemical Society
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• v.22 no.4
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• pp.221-228
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• 1978

Rates of reactions of 2,4-dinitrofluorobenzene and 2,4-dinitrobromobenzene with para substituted anilines in acetonitrile-methanol binary mixtures have been measured. It has been shown that methanol acts as nucleophilic catalyst upon reaction of 2,4-dinitrobromobenzene with anilines and as bifunctional catalyst upon reaction of 2,4-dinitrofluorobenzene with anilines. The electrophilic catalysis by methanol probably consists of formation of hydrogen bond in the transition state between alcoholic hydrogen and leaving group, fluorine. Nucleophilic catalysis by methanol may be ascribed to formation of hydrogen bond between alcoholic oxygen and amine hydrogen in the transition state.

• Journal of the Korean Chemical Society
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• v.39 no.7
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• pp.493-500
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• 1995

The geometry optimization of oxazole, relevant to the binding of lexitropsin that contains this ring to the base pair (G-C sequence) of minor groove of DNA, is performed with the aid of MM+ and ab initio (Hartree-Fock) calculations. The proton affinity and electronic structure are calculated at the 6-31G and $6-31G^{\ast}$ level for the optimized geometry. The proton affinities are also studied for various substituted oxazoles with the electron-donating and -withdrawing groups to estimate the substituent effect on the proton affinities of oxazoles. It is shown that the electron-donating substituents increase the proton affinity of oxazole, while the electron-withdrawing substituents decrease it. This result can be explained with atomic charge and electron density at oxygen of substituted oxazoles.

• Applied Biological Chemistry
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• v.50 no.3
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• pp.147-153
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• 2007

To search for a molecular design of a new breast cancerous inhibitory active compound, 2D-QSAR and HQSAR between the substituents of flavopiridol analogues as substrates and their breast cancerous inhibitory activities against MCF-7 cell were analyzed and discussed quantitatively. It was found that the dispersion with molecule and steric hindrance with substituents will have a tremendous impact on the inhibitory activities from the 2D-QSAR model (1). Also, MR constant is better than that of MS constant as animportant factor. The inhibitory activities from 2D-QSAR model (2) were dependent upon the optimum MR constant (MR = 126 $Cm^3/mol$). Optimized HQSAR model (V) exhibited the best predictability of the inhibitory activities based on the cross-validated $r^2_{cv}$($q^2$= 0.583) and non-cross-validated conventional coefficient ($r^2_{ncv}$= 0.982). From the contribution maps, the inhibitory activity by the imino group on $C_9$ atom was higher than that of the hydroxyl group of $C_8$ atom on the A ring in molecule. Therefore, we can confirm that the dispersion by substituents in molecule is the most important factor in inhibitory activities against MCF-7 cell.