• 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.47 no.2
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• pp.96-103
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• 2003

Density Functional Theory(DFT) calculations are performed to estimate the hydrogen bonding interaction energies in pyridine-water and amino-substituted pyridine-water complexes. Some equilibrium properties are also obtained for these complexes at B3LYP/aug-cc-pVDZ level. It is shown that the amino substitution increases the proton affinity of pyridine and stabilizes the hydrogen bond. The degree of stabilization upon formation of the complex varies with the number and the position of the amino groups.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.142-142
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• 2012

다양한 In/Si (111) 표면에 PTCDA분자를 흡착하여 일어나는 현상에 대해 STM을 이용하여 실험하였다. PTCDA분자가 $\sqrt{31}{\times}\sqrt{31}$ 표면에서는 강한 표면-분자 상호작용 때문에 배열되지 않고 고립된 분자로 흡착되며 $\sqrt{7}{\times}\sqrt{3}$-hex표면에서는 표면-분자 상호작용이 약하여 분자와 분자 사이의 상호작용으로 수소결합을 통한 2차원 herringbone 구조를 형성한다. 하지만 $4{\times}1$ 표면에서는 수소결합 없이 준 1차원 배열을 형성하며 지금까지 연구된 다른 모든 표면에서 수소결합에 의하여 분자배열을 이루는 것과 대조된다. 이는 $4{\times}1$ 표면에서 표면-분자 사이의 상호작용에 의해 분자배열이 결정되기 때문이다. 또한, Si (111)$-7{\times}7$면 위에 서로 다른 덮힘양의 In 원자를 포함하는$\sqrt{3}{\times}\sqrt{3}$, $2{\times}2$, 그리고 $\sqrt{7}{\times}\sqrt{3}$-hex상이 같이 있는 표면에 PTCDA분자를 흡착할 경우, PTCDA분자의 흡착이 In층 안에서 In 원자를 이동시키면서 국소적으로 in의 덮힘양이 많은 상으로 변화시키는 것을 관찰하였다. PTCDA분자가 In원자를 이동시키는 이유는 상대적으로 약한 In층과의 결합보다는 더 강한 Si (111)표면과의 결합을 위한 것으로 해석된다.

• Proceedings of the Korean Institute of Surface Engineering Conference
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• 2012.05a
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• pp.351-352
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• 2012

유도결합 플라즈마(ICP)가 결합된 마그네트론 스퍼터링법으로 수소와 알곤의 혼합비율에 따라 기판 가열 없이 유리기판 위에 실리콘 박막을 증착하였다. 수소 유량에 따른 실리콘 박막의 미세구조 변화는 XRD, Raman spectroscopy, FT-IR 등의 분석을 통해 확인하였다. 수소 유량이 증가할수록 박막의 증착률은 감소하였으며, 수소 혼합비율이 60% 이상일 때 비정질 실리콘이 미세결정질 실리콘으로 전이되는 것을 확인하였다.

• Journal of the Korean Chemical Society
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• v.31 no.1
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• pp.3-13
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• 1987

Infrared absorption spectra of alkyl alcohols in the OH stretching region were obtained from varying the concentrations of alcohols in $CCl_4$. The OH stretching bands were broadened and shifted to lower frequencies due to the hydrogen-bond formation. Three bands were obtained from the breakdown of these bands by the simplex method. Each band was assigned to various types of hydrogen-bonded OH groups. The electronic structures and interaction energies of dimeric and trimeric alcohols were calculated by semi-empirical MO(CNDO/2, INDO) methods. These results were in good agreement with those of deconvoluted ir spectra. The EDA(electron donor-acceptor) effect of alkyl group on hydrogen-bond formation was in the decreasing order of butyl > propyl > ethyl > methyl group. On the other hand, the experimental results were in the order : propyl > ethyl > butyl > methyl group. This seemed to be ascribed to the bulkiness of butyl alcohol.

• Journal of the Korean Chemical Society
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• v.48 no.3
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• pp.229-235
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• 2004

For the study of hydrogen bonding phenomenon of high energetic compounds, we have been carried out a theoretical calculations for the nitromethane with the program Gaussian-98. The calculations at levels of restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/6-311++G have been performed to obtain molecular structures, hydrogen bonding effects and vibrational spectra of nitromethane monomer and dimer. The results show nitromethane is favored to make two hydrogen bonds between molecules and the nitromethane dimer is more stable than the monomer about 15.2, 19.4 and 32.6 kJ/mol for the BLYP, B3LYP, and MP2 level calculations, respectively.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.170-170
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• 2011

태양전지와 박막 트랜지스터를 위한 유망한 재료로서 수소화된 비정질 실리콘과 나노결정 실리콘 박막이 관심을 받아 왔다. 특히, 수소화된 나노결정 실리콘 박막은 비정질 대비 높은 방향성과 조밀한 구조 덕에 박막 태양전지나 TFT(Thin film transistor) 소자의 성능 향상에 기여할 수 있는 물질로 연구되고 있다. 이러한 박막들은 보통 $SiH_4$같은 Si을 포함한 가스에 다량의 $H_2$를 희석시켜 플라즈마 화학 증착법(PECVD, Plasma Enhanced Chemical Vapor Deposition)에 의해 성장된다. 이러한 CVD증착 방식을 이용하여 결정화된 박막을 얻기 위해서는 대개 높은 수소 희석비를 이용하는 것이 일반적이나, 이러한 공정 방식은 실리콘이 결합되어야 할 결합위치에 bonding energy가 더 높은 수소의 결합을 촉진하게 된다. 이러한 특성은 박막 태양전지에서 효율을 떨어뜨리는 주요 요소로 작용하고 있다.(1) 본 연구에서는 수소의 결합 확률을 낮춘 결정화된 박막을 성장시키기 위해 수소를 대신하여 헬륨을 희석가스로 사용하여 박막을 증착하고 그 특성을 분석해 보았다. 박막의 구조적 특성, 결정화도(Xc), 플라즈마 내 활성 라디칼(Active radical in plasma), Si-H결합 특성, 전도도(Conductivity)와 같은 박막 특성을 알아보기 위해 주사전자현미경(SEM, Scanning Electron Microscopy), 라만 분광기(Raman spectroscopy), 광 방출 분광기(OES, Optical Emission Spectrocopy), 적외선 분광기(FT-IR, Fourier Transform-Infrared Spectroscopy), Keithley measurement kit이 사용되었다. 수소를 대신하여 헬륨을 사용함으로써 동일 결정화도 대비 10%이상 낮은 microstructure factor 값을 얻을 수 있었으며 인가되는 RF 전력을 140W까지 증가시켰을 때 약 80%의 결정화도를 관찰할 수 있었다.

• Journal of the Korean Chemical Society
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• v.38 no.5
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• pp.345-350
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• 1994

The $v_{a^+}$ Amide II combination band of thioacetamide has been used to evaluate thermodynamic parameters of the hydrogen bonding of thioacetamide(TA) with pyridine(Py), quinoline(Qu), and acridine(Ac) in $CHCl_3$ and $CCl_4$ over the temperature range from 5$^{\circ}C$ to 55$^{\circ}C$. This combination band was resolved into two Lorentzian-Gaussian product bands which have been identified withmonomeric TA and hydrogen bonded TA. The thermodynamic parameters for the hydrogen bonded TA were determined by computer analysis of concentration and temperature dependent spectra. The standard enthalpies for the 1 : 1 hydrogen bonded complex of TA to pyridine, quinoline, and acridine in $CHCl_3$ have been found to be -7.6 kJ/mol, -6.5 kJ/mol, and -5.4 kJ/mol, respectively. And the standard enthalpies for the 1: 1 hydrogen bonded complex of TA to pyridine and quinoline in $CCl_4$ have been found to be -13.3kJ/mol, and -12.0kJ/mol, respectively.

• Journal of the Korean Chemical Society
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• v.55 no.2
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• pp.199-203
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• 2011

The title one-dimensional hydrogen-bonded coordination compound $[Cu^{II}(C_{13}H_{17}N_3OBr)(C_8H_5O_4)]{\cdot}2H_2O.CH_3OH$ has been synthesized and characterized by single crystal X-ray diffraction study. The monomeric unit contains a square-planar $Cu^{II}$ centre. The four coordination sites are occupied by a tridentate anionic Schiff base ligand (4-bromo-2-[(2-piperazin-1-yl-ethylimino)-methyl]-phenol) which furnishes an $N_2O$-donor set, with the fourth position being occupied by the oxygen atom of an adjacent terephthalate unit. Two adjacent neutral molecules are linked through intermolecular N-H---O and O-H---N hydrogen bonds and generate a dimeric pair. Each dimeric pair is connected with each other via discrete water and methanol molecules by hydrogen bonding to form a one-dimensional supramolecular network.

• Korean Journal of Crystallography
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• v.15 no.1
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• pp.29-34
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• 2004

The crystal structure of cholesteryl hemisuccinate ($C_{31}H_{50}O_4$) was investigated by X-ray diffraction method. The cholesterol fragment of the title compound were in good agreement with those for related cholesterol derivatives. The unit cell contains four cholesteryl hemisuccinate molecules that are not related by crystal symmetry and have their tetracyclic system almost parellel to each other. There are two pairs of hydrogen-bonded dimer between A and D molecules and B and C molecules. These two hydrogen-bonded dimers are parallel to the c-axis, and are closely packed.