• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1479-1484
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• 2014

Based on the full optimized molecular geometric structures at B3LYP/cc-pvtz method, a new designed compound, 4,6,8-trinitro-4,5,7,8-tetrahydro-6H-furazano[3,4-f ]-1,3,5-triazepine was investigated in order to look for high energy density compounds (HEDCs). The analysis of the molecular structure indicates that the seven-membered ring adopts chair conformation and there exist intramolecular hydrogen bond interactions. IR spectrum and heat of formation (HOF) were predicted. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that $N_1-N_6$ bond is the trigger bond. The crystal structure obtained by molecular mechanics belongs to $Pna2_1$ space group, with lattice parameters Z = 4, a = 15.3023 ${\AA}$, b = 5.7882 ${\AA}$, c = 11.0471 ${\AA}$, ${\rho}=2.06gcm^{-3}$. In addition, the analysis of frontier molecular orbital shows the title compound has good stability and high chemical hardness.

• Bulletin of the Korean Chemical Society
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• 제12권3호
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• pp.251-253
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• 1991

• 대한화학회지
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• 제23권5호
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• pp.277-285
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• 1979

비선형 Hammett 관계를 고찰하기 위해서 $XC_6H_4CH_2Cl\;(X=H,\;p=CH_3,\;p-NH_2,\;p-NO_2)$와 benzyl radical, cation, anion에 대해서 CNDO/2 계산을 행하였다. 이로부터 얻은 주요 결론은 다음과 같다. 1. 염화벤질은 C-Cl 결합과 고리의 $\pi$-system 간의 ${\sigma}-{\pi}$ conjugation으로 기인되는 borderline 성질을 나타내고 있다. 2. Mutual conjugation의 정도는 $\pi$-charge와 bond alternation, 그리고 interfrontier level separation narrowing 효과로 확인된다. 3. 전자공여 파라치환체는 벤질탄소의 HOMO AO 계수를 감소시키는 반면, 전자흡인 파라치환체는 벤질탄소의 LUMO AO 계수를 감소시킨다.

• Applied Science and Convergence Technology
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• 제26권5호
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• pp.133-138
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• 2017

We investigated the interface defect engineering and reaction mechanism of reduced transition layer and nitride layer in the active plasma process on 4H-SiC by the plasma reaction with the rapid processing time at the room temperature. Through the combination of experiment and theoretical studies, we clearly observed that advanced active plasma process on 4H-SiC of oxidation and nitridation have improved electrical properties by the stable bond structure and decrease of the interfacial defects. In the plasma oxidation system, we showed that plasma oxide on SiC has enhanced electrical characteristics than the thermally oxidation and suppressed generation of the interface trap density. The decrease of the defect states in transition layer and stress induced leakage current (SILC) clearly showed that plasma process enhances quality of $SiO_2$ by the reduction of transition layer due to the controlled interstitial C atoms. And in another processes, the Plasma Nitridation (PN) system, we investigated the modification in bond structure in the nitride SiC surface by the rapid PN process. We observed that converted N reacted through spontaneous incorporation the SiC sub-surface, resulting in N atoms converted to C-site by the low bond energy. In particular, electrical properties exhibited that the generated trap states was suppressed with the nitrided layer. The results of active plasma oxidation and nitridation system suggest plasma processes on SiC of rapid and low temperature process, compare with the traditional gas annealing process with high temperature and long process time.

• Bulletin of the Korean Chemical Society
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• 제16권10호
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• pp.912-915
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• 1995

Ornidazole, C7H10ClN3O3, crystallizes in the triclinic, space group P1^, with a=13.605(2), b=14.054(1), c=8.913(5) Å, α=71.59(2), β=78.73(2), γ=64.86(1)°, μ=3.26 cm-1, Dc=1.499 g/cm3, Dm=1.497g/cm3, F(000)=684, and z=6. Intensities for 2693 unique reflections were measured on a CAD4 diffractometer with graphite-monochromated Mo-Kα radiation. The structure was solved by direct method and refined by block-diagonal least squares to a final R of 0.081 (Rw=0.047) for 1952 reflections with Fo>3σ (Fo). The asymmetric unit contains three independent molecules of the title compound. The bond lengths and bond angles are comparable with the values found in the other nitro-substituted compounds. The nitro groups are rotated (6.9°, 6.6°, 2.6° for the three independent molecule, respectively) about the C-N axes from the imidazole planes. The crystal structures are linked by two intermolecular hydrogen bonds of O-H---N type and one intermolecular hydrogen bond of O-H---O type.

• Bulletin of the Korean Chemical Society
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• 제17권5호
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• pp.457-460
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• 1996

The principal elements of the 31P NMR chemical shielding tensors have been determined for three binuclear platinum diphosphite complexes, K4[Pt2(P2O5H2)4·2H2O ("Pt2"), K4[Pt2(P2O5H2)4Cl2]·2H2O ("Pt2Cl2"), and K4[Pt2(P2O5H2)4Br2]·2H2O ("Pt2Br2"), by using a Herzfeld-Berger graphical method for interpreting the 31P MAS spectrum. The orientations of 31P chemical shielding tensor relative to the molecular axis system are partially assigned with combination of the longitudinal relaxation study of HPO32- and the reference to known tensor orientations of related sites; the most chemical shielding component, δ33, is directed along the P-Pt bond axis. A discussion is given in which the experimental principal elements of the 31P chemical shielding tensor are related with the Pt-Pt bond distances in binuclear platinum diphosphite complexes.

• 대한화학회지
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• 제40권10호
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• pp.663-669
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• 1996

Vinylsulfilimine(VSI) 유도체($p-OCH_3$, H, p-Cl 및 p-Br)에 대한 thioglycolic acid의 친핵성 첨가반응속도를 자외선 분광법으로 측정하여 넓은 pH 범위에서 적용될 수 있는 속도식을 구하였다. pH에 따른 속도상수의 변화, general base 및 치환기 효과 등을 바탕으로 반응 메카니즘을 제안하였다. 즉 pH3.0 이하에서는 sulfilimine의 질소에 양성자가 먼저 첨가된 다음 중성 thioglycolic acid 분자가 탄소 이중결합에 첨가되고, pH 3.0-9.0 영역에서 thioglycolic acid의 중성분자와 음이온의 첨가가 경쟁적으로 일어나며, pH 9.0 이상에서는 황화 음이온이 첨가되는 전형적인 Michael type의 반응이 진행됨을 알았다.

• 대한화학회지
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• 제35권3호
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• pp.268-274
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• 1991

${\beta}$-nitrostyrene 유도체(p-H, p-Cl, p-CH$_3$, p-OCH$_3$, p-NO$_2$)에 대한 thiourea의 친핵성 첨가반응속도를 자외선 분광분석법으로 측정하여 pH에 따르는 반응속도 상수의 변화, general base 및 치환기 효과등으로부터 넓은 pH 범위에서 실험치와 잘 일치하는 반응속도식을 구하였고, 실험사실에 잘 맞는 반응 메카니즘을 제안하였다. 즉, pH 9.00 이상에서의 반응속도는 hydroxide ion의 농도에 비례하는 sulfide anion이 첨가되는 전형적인 Michael type의 반응이 일어나며, pH 9.00 ~ 7.00에서는 thiourea의 중성분자와 그의 anion들이 경쟁적으로 첨가되며 pH 7.00 이하에서는 thiourea의 중성분자만이 첨가됨을 알았다.

• International Journal of Concrete Structures and Materials
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• 제6권2호
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• pp.123-134
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• 2012

There is significant concern in the engineering community regarding the safety and effectiveness of fiber-reinforced polymer (FRP) strengthening of RC structures because of the potential for brittle debonding failures. In this paper, previous research programs conducted by other researchers were reviewed in terms of the debonding failure of FRP laminates externally attached to concrete. This review article also discusses the influences on bond strength and failure modes as well as the existing experimental research and developed equations. Based on the review, several important conclusions were re-emphasized, including the finding that the bond transfer strength is proportional to the concrete compressive strength; that there is a certain bond development length that has to be exceeded; and that thinner adhesive layers in fact lower the chances of a concrete-adhesive interface failure. It is also found that there exist uncertainty and inaccuracy in the available models when compared with the experimental data and inconsistency among the models. This demonstrates the need for continuing research and compilation of data on the topic of FRP's bond strength.

• Journal of Welding and Joining
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• 제14권4호
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• pp.43-52
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• 1996

The plasma sprayed Cr$_{2}$C$_{2}$-NiCr coatings are widely used as wear-resistant and corrosion-resistant materials. The mechanical properties of the plasma sprayed Cr$_{2}$C$_{2}$-NiCr coatings were examined in this study. The distribution of the residual stress with the coating thickness was also examined by X-ray diffraction method. The pore in the coatings could be classified into two types ; one is the intrinsic pore originated from the spraying powder, the other is the extrinsic pore formed during spraying. During the tensile adhesion test, the fracture occurred at the interface of top coat and substrate or top coat and bond coat depending on the existence of bond coat. It was found that the compressive residual stress near the interface decreased with the increase of the top coat thickness. The tensile adhesion strength of the coating without bond coat was higher than that with bond coat, because the coating with bond coat has higher horizontal crack density near the interface between bond coat and top coat.