• Journal of the Korean Chemical Society
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• v.32 no.2
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• pp.85-93
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• 1988

Solvolyses of t-butylhalides (X = Cl, Br, I) in quasi isodielectric solvent system, MeOH-nitromethane, MeOH-nitrobenzene and MeOH-ethyleneglycol have been studied kinetically. Methanolyses for t-butylhalides in MeOH-NM and MeOH-NB show rate maxima at 40~100 % (v/v) MeOH. The rate maxima observed have been interpreted as a result of cooperative enhancement of polarity-polarizability and hydrogen bonddonor ability of solvents. The influences of polarity-polarizability and hydrogen bonddonor ability on reactivities of substrates have been discussed in terms of Y value changes. The solvolysis rates for t-butylhalides in E.G. are more than 20 fold faster than those in MeOH and this was attributed to the solvent structure of E.G.

• The Korean Journal of Pesticide Science
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• v.14 no.3
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• pp.183-190
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• 2010

To search the new potent herbicidal agents by receptor-based approach, the interactions between receptor and substrate molecules from molecular docking to acetyl-CoA carboxylase(PDB code: 3K8X) of 2-(4-(6-chloro-2-benzoxazolyl)oxy)phenoxy-N-phenylpropionamide analogues (1-38) as substrate molecules were performed and discussed quantitatively. The most of the substrate molecules were formated 2 H-bonds between carbonyl oxygen atom of the substrate molecules and the amino acid residues (Ala1627 and Ile1735) in binding site of acetyl-CoA carboxylase (ACCase). But, the substrate molecules such as $R_l$=Acetyl substituents (6 & P9) were formated 3 H-bonds between H-bond acceptors in the substrate molecules and the H-bond donors in three amino acid residues including the rest residue (Gly 1998). Therefore, the inhibitory activity factors of the substrate molecules against ACCase are due to the H-bonding characters that will be able to apply to the optimization of herbicidal agents.

• Journal of the Korean Chemical Society
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• v.29 no.2
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• pp.151-157
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• 1985

The intermolecular hydrogen bondings of 1,10-diaza-4,7,13,16-tetraoxacyclooctadecane(cryptand 22), 1,7-diaza-4,10,13-trioxacyclopentadecane(cryptand 21), 1,12,15-triaza-5,8-dioxa-3,4:9,10-dibenzocycloheptadecane ($N_3O_2$) and 1,12-diaza-5,8-dioxa-3,4:9,10-dibenzocyclotetradecane ($N_2O_2$) have been studied in chloroform solutions by $^1H$-nmr spectrometry at various temperatures. The molecules dimerize each other with the hydrogen bonds through N-H groups in the dilute solutions. The formation constants of the hydrogen bonds are in the order of cryptand 22 > cryptand 21 > $N_3O_2$ > $N_2O_2$. It appears that the constants depend on the molecular symmetry, the number of N-H group, and the localization of N-H groups in the molecule.

• Journal of the Korean Chemical Society
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• v.28 no.4
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• pp.210-216
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• 1984

Solvatochromic comparison methods were applied to determine Taft's solvent parameters, ${\pi}^{\ast}$(solvent polarity-polarizability), ${\alpha}$(solvent hydrogen bond donor acidity) and ${\beta}$ (solvent hydrogen bond acceptor basicity) for MeOH-MeCN solvent mixtures. Swain's solvent parameters A(anion solvation scale) and B(cation solvation scale) were also determined by least square fitting of kinetic data in the same binary solvent mixtures. It was found that: (i)${\beta}$ depends on the basicity of the solvent and increases with the MeOH content owing to the increase in polymeric structure of methanol; (ii) ${\pi}^{\ast}$depends on the dipole moment of the solvent and increases with the MeCN content of the solvent; (iii) ${\alpha}$ increases rapidly with the MeOH content as the hydrogen bond donor acidity of the solvent mixtures increases. Taft's reaction constants a and s and Swain's reaction constants a and b were determined for the reactions reported from our laboratory previously using solvent parameters determined in this work. No meaningful inter-relationship was found between the two set of reaction parameters, but a good linear correlation was found between the ratios a/s and a/b. Solvent effect on the reaction mechanism, substituent effect and leaving group ability were examined in the light of these reaction constants ratios.

• Journal of the Korean Chemical Society
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• v.41 no.2
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• pp.63-68
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• 1997

Calorimetric measurements have been carried out for the binary mixture between protic, ROH (R=Me, Et) and dipolar aprotic solvents, MeCN,$Me_2CO,\;MeNO_2(or EtNO_2)$in order to investigate the molecular interaction and liquid structure of isodielectric solvents. From the measured partial molar enthalpies of the solutions, excess enthalpies for the mixing process were determined. The hydrogen bond strength between two components decreases in the order of$ROH-ROH>ROH-Me_2CO>ROH-MeCN>ROH-MeNO_2(or EtNO_2)$and the hydrogen bond donor acidity decreases in the order of MeOH>EtOH. From this result, we can conclude that the most important interaction for the formation of binary liquid mixture comes from the specific hydrogen bond.

• Applied Biological Chemistry
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• v.50 no.3
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• pp.187-191
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• 2007

Comparative molecular similarity indice analysis (CoMSIA) models on the fungicidal activities of N-phenyl substituents (X) in N-phenyl-O-phenylthionocarbamate derivatives against rice sheath blight (Rhizoctonia solani: RS) and phytophthora blight (Phytophthora capsici: PC) were derived. Also, the characterizations of H-bonds between substrates and ${\beta}-tubulin$ were discussed quantitatively. It was revealed that, from the contour maps of CoMSIA models, the H-bond acceptor field contributed the most highly to fungicidal activity for two fungi in common. It is predicted that the selectivity in the fungicidal activity between two fungi is caused by results from the roles of H-bond donor disfavor functional groups in RS and H-bond acceptor disfavor functional groups in PC when these two groups induced at meta- and para-position on the N-phenyl ring. And also, if the substituents (X) are steric disfavor group, negative charge favor groups are introduced at the metaposition in RS and H-bond acceptor group is introduced at the para-position in PC, the antifungal activity against two fungi will be likely able to be increased.

• Journal of the Korean Chemical Society
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• v.29 no.5
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• pp.465-471
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• 1985

The rate constants for the solvolysis of anthraquinone-2-carbonyl chloride in binary solvent mixtures, methanol-acetonitrile, methanol-acetone, ethanol-acetonitrile and ethanol-acetone, have been studied by means of conductometry. Maximum rate phenomena were observed at the methanol mole fraction, $X_{MeOH}$ = 0.73~0.81 for methanol-acetonitrile and at $X_{MeOH}$ = 0.83 for methanol-acetone mixtures. The Kivinen and Grunwald-Winstein plots indicated that the reaction proceeds via $S_N2$ type mechanism. Application of Taft's solvatochromic correlation on the solvolysis rate revealed that both $\alpha$ and ${\pi}^*$ are important for reactions in methanol-acetonitrile and methanol-acetone mixtures, while only ${\alpha}$ influences significantly on the rate in ethanol-acetonitrile and ethanol-acetone mixtures.

• The Korean Journal of Pesticide Science
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• v.9 no.3
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• pp.191-198
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• 2005

Hippuryl-L-histidyl-L-leucine (Hip-L-His-L-Leu, HHL) is the known substrate of ACE, which used often in inhibition kinetic study to design new inhibitor. Here we use HHL molecule as a template to predict pharmacophore which can interact with residues in active site of AnCE, new potential insecticide target protein. To explain physicochemical properties related to molecular geometry and conformational change in reaction field as well as electron density of atoms associated to pharmacophores, geometry optimization, NMR chemical shifts and natural population analysis were performed by ab initio and DFT method. Calculated NMR chemical shifts showed good agreement with the experimental ones and obtained electron densities were used for analyzing pharmacophores of corresponding atoms. Finally, we could extract aye pharmacophores related to hydrophobic aliphatic and aromatic site, hydrogen bonding donor and acceptor site and Zn binding site from the HHL molecule.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.35 no.4
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• pp.271-276
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• 2009

The 3-dimensional quantitative structure-activity relationships (3D-QSARs) models between the substituents with changing groups ($R_1$ & $R_2$) of 4-($R_1$)-benzyl alcohol and 4-($R_2$)-phenol derivatives as substrate molecule and their inhibitory activities against tyrosinase were derived and discussed quantitatively. The optimized CoMSIA 2 model have best predictability and fitness ($r^2\;=\;0.858$ & $q^2\;=\;0.951$). The contour maps of optimized CoMSIA 2 model showed that, the inhibitory activities of the analogues against tyrosinase were expected to increase when hydrophobic favor, negative charge favor, steric disfavor and hydrogen bond donor disfavor groups were substituted at the $R^2$ position. When the positive charge and the hydrogen bond donor favor groups were substituted at the $R_1$ position, it is predicted that the substituents will be able to increase the inhibitory activity. However, hydrogen bond acceptor did not affect inhibitory activities of tyrosinase.

• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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• pp.96-96
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• 1999

CdTe는 일반적으로 광전 소자나 Xtjs 및 λ선 감지 소자로서 많은 연구가 되어지고 있는 물질이다. 특히 적외선 감지 소자로 쓰이고 있는 HgCdTe 물질의 기판으로서도 많은 연구가 진행되고 있다. 이러한 여러 가지 목적으로 사용함에 있어서 CdTe 내에 가지고 있는 여러 가지 불순물에 의한 영향으로 각종 결함밴드들이 형성됨으로서 소자로서의 응용에 많은 지장을 주고 있다. 이러한 이유로 여러 가지 방법으로 불순물 및 결합에 의한 준위에 관한 연구들이 진행되고 있다. 본 실험에서는 MBE 법으로 성장된 In 도핑된 CdTe 박막의 광학적 성질을 관찰하기 위하여 수소화 및 열처리를 하여 PL 법을 이용하여 관찰하여 보앗다. 열처리는 Cd 분위기의 50$0^{\circ}C$에서 5시간 동안 수행하였으며 수소화는 rf plasma 장치를 이용하여 8$0^{\circ}C$에서 50mW/c2의 출력으로 1시간동안 수행하여 주었다. 열처리한 시료의 경우 PL 신호는 갓 성장한 시료와 비교하여 깊은 준위에 관련된 신호들만 변화가 있었을뿐 그리 큰 변화가 있지는 않았다. 그러나 수소화시킨 시료의 경우 전체적으로 피크의 크기가 5배정도 감소하는 것을 볼 수 있었는데 이것은 수소에 의하여 passivation된 효과로 볼 수 있다. 정량적인 passivation 효과를 보기 위하여 온도의존성 PL 측정을 하여 보았다. 측정에서 관측된 (D,h) emission lines의 FWHM을 비교하여 본 결과 FWHM 온도가 증가함에 따라 선형적으로 증가하는 것이 아니라 급격한 증가를 q이는 구간을 관착할 수 있었다. 이것은 CdTe내에 존재하는 전하를 띠고 있는 주게와 받게의 결합의 결과로 나타나는 현상으로 보여진다. 이러한 결과를 통하여 얕은 준위에 있는 주게 불순물의 농도를 계산해 보았고 Hall 측정을 얻은 결과와 비교하여 보았다.판단된다. 따라서 이 기술은 기존의 광소자 제작을 위한 IFVD 방법의 문제점을 해결할 뿐만 아니라 결정 재성장 없이 도일한 기판상에 국부적으로 상이한 bandgap 영역을 만들 수 있기 때문에 광소자 제작에 적극 이용될 수 있다.나지 않았으며 BST 박막에서는 약 1.2V의 C-V이력현상이 보였다.를 이용하였으며, 이온주입후 열처리 온도에 따른 활성화 정도의 관찰을 위하여 4-point probe와 Hall measurement를 이용하였다. 증착된 다결정 SiGe의 두게를 nanospec과 SEM으로 분석한 결과 Gem이 함량이 적을 때는 높은 온도에서의 증착이 더 빠른 증착속도를 나타내었지만, Ge의 함량이 30% 되었을 때는 온도에 관계없이 일정한 것으로 나타났다. XRD 분석을 한 결과 Peak의 위치가 순수한 Si과 순수한 Ge 사이에 존재하는 것으로 나타났으며, ge 함량이 많아짐에 따라 순수한 Ge쪽으로 옮겨가는 경향을 보였다. SEM, ASFM으로 증착한 다결정 SiGe의 morphology 관찰결과 Ge 함량이 높은 박막의 입계가 다결정 Si의 입계에 비해 훨씬 큰 것으로 나타났으며 근 값도 증가하는 것으로 나타났다. 포유동물 세포에 유전자 발현벡터로써 사용할 수 있음으로 post-genomics시대에 다양한 종류의 단백질 기능연구에 맡은 도움이 되리라 기대한다.다양한 기능을 가진 신소재 제조에 있다. 또한 경제적인 측면에서도 고부가 가치의 제품 개발에 따른 새로운 수요 창출과 수익률 향상, 기존의 기능성 안료를 나노(nano)화하여 나노 입자를 제조, 기존의 기능성 안료에 대한 비용 절감 효과등을 유도 할 수 있다. 역시 기술적인 측면에서도 특수소재 개발에 있어 최적의 나노 입자 제어기술 개발 및 나노입자를 기능성 소재로 사용하여 새로운 제품의 제조와 고압 기상 분사기술의 최적화에 의한 기능성 나노 입자 제조 기술을 확립하고 2차 오염 발생원인 유