• 분석과학
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• 제18권5호
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• pp.381-385
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• 2005

The title compound, $\{H_2NCH_2CH_2NH_2CH_2CH_2\}\{Cu(H_2O)_6\}(SO_4)_2$, I, has been synthesized under solvo/hydrothermal conditions and their crystal structure analyzed by X-ray single crystallography. Compound I crystallizes in the monoclinic system, $P2_1/n$ space group with a = 6.852(1), b = 10.160(2), $c=11.893(1){\AA}$, ${\beta}=92.928(8)^{\circ}$, $V=826.9(2){\AA}^3$, Z = 2, $D_x=1.815g/cm^3$, $R_1=0.031$ and ${\omega}R_2=0.084$. The crystal structure of the piperazine templated Cu(II)-sulfate demonstrate zero-dimensional compound constituted by doubly protonated piperazine cations, hexahydrated copper cations and sulfate anions. The central Cu atom has a elongated octahedral coordination geometry. The crystal structure is stabilized by three-dimensional networks of the intermolecular $O_{water}-H{\cdots}O_{sulfate}$ and $N_{pip}-H{\cdots}O_{sulfate}$ hydrogen bonds between the water molecules and sulfate anions and protonated piperazine cations. Based on the results of thermal analysis, the thermal decomposition reaction of compound I was analyzed to have three distinctive stages.

• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.641-646
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• 2012

We used the hybrid density-functional (B3LYP/6-31G(d,p)) method to analyze the substitution patterns of $C_{20}H_{18}X_2$ derivatives (X = F, Cl, Br, or OH) obtained as disubstituted $C_{20}H_{20}$ cages. Our results suggest that the cis-1 regioisomers (1,2-dihalo derivatives) are less stable than the trans-1 regioisomers (1,20-dihalo derivatives), whereas in the case of the dihydroxy derivatives, the cis-1 regioisomer is more stable than the trans-1 regioisomer. This implies that in the dihalo-induced strain cages of $C_{20}H_{18}X_2$, the strain effect would affect the relative energies, while in the dihydroxide, the hydrogen bonds have a stronger effect on the relative energies in cis-1 regioisomer than the strain effect do. Thus this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest as a substitute for the lacking bisvicinal tetrabromide. Further, the topologies of the HOMO and LUMO characteristics of all $C_{20}H_{18}Cl_2$ and $C_{20}H_{18}Br_2$ regioisomers with the same symmetry are same, but they are different from those of $C_{20}H_{18}F_2$ and $C_{20}H_{18}(OH)_2$. This indicates that the five regioisomers of each $C_{20}H_{20}$ disubstituted derivative will have an entirely different set of characteristic chemical reactions.

• 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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• 제34권7호
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• pp.2086-2092
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• 2013

Two new high-nitrogen energetic compounds $ZTO{\cdot}2H_2O$ and $ZTO(phen){\cdot}H_2O$ have been synthesized (where ZTO = 4,4-azo-1,2,4-triazol-5-one and phen = 1,10-phenanthroline). The crystal structure, elemental analysis and IR spectroscopy are presented. Compound 1 $ZTO{\cdot}2H_2O$ crystallizes in the orthorhombic crystal system with space group Pnna and compound 2 $ZTO(phen){\cdot}H_2O$ in the triclinic crystal system with space group P-1. In $ZTO(phen){\cdot}H_2O$, there is intermolecular hydrogen bonds between the -NH group of ZTO molecule (as donor) and N atom of phen molecule (as acceptor). Thermal decomposition process is studied by applying the differential scanning calorimetry (DSC) and thermo thermogravimetric differential analysis (TG-DTG). The DSC curve shows that there is one exothermic peak in $ZTO{\cdot}2H_2O$ and $ZTO(phen){\cdot}H_2O$, respectively. The critical temperature of thermal explosion ($T_b$) for $ZTO{\cdot}2H_2O$ and $ZTO(phen){\cdot}H_2O$ is $282.21^{\circ}C$ and $195.94^{\circ}C$, respectively.

• 한국결정학회지
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• 제17권1호
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• pp.10-13
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• 2006

Ethylenediammonium chromate, $C_2H_{10}N_2{\cdot}CrO_4$ 결정구조는 a=6.667(2), b=8.845(2), c=11.827(2) ${\AA}$, 사방정계(Orthorhombic), 공간군 $P2_12_12_1$, 공간군 번호 19이며, Z=4, V=697.4(3) ${\AA}{^3},\;Dc=1.696gcm^{-3},\;{\mu}=1.594mm^{-1}$이었다. 구조분석은 중금속법으로 풀었으며, 최소 자승법으로 정밀화하였고, 최종 신뢰도 값들은 1204개의 회절반점에 대하여 $R_1=0.0254,\;R_w=0.070,\;R_{all}=0.0255$, S=1.133이었다. 두가지 이온들의 자료들은 기존 유사물질들의 자료에 상응하였으며, Ethylenediammonium 이온은 trans 구조로써 주위의 음이온과 사이에 많은 수소결합으로 연결되어 있다.

• 대한전자공학회논문지SD
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• 제44권11호
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• pp.20-25
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• 2007

SiOC 박막과 같은 유무기 하이브리드 실리카 물질에서의 열처리효과에 의한 결합구조의 변화와 유전상수에 관하여 연구하였다. 유무기 하이브리드 실리카 물질은 BTMSM과 산소의 혼합가스를 이용한 CVD방법에 의하여 증착되었다. 유무기 하이브리드 실리카 물질은 증착조건에 따라 3가지 유형으로 분류되었으며, 유전상수는 MIS 구조에 의하여 조사되었다. XPS 분석에 의하여 C 1s 스펙트라는 O2/BTMSM=1.5의 유량비를 갖는 박막에서 282.9 eV의 organometallic carbon 반응을 보여주는 피크를 나타내었다. organometallic carbon반응의 결과는 안정성 있는 크로스 링크 결합구조를 만들어내며, 하이브리드 특성을 갖는 이 박막에서 열처리 후 유전상수는 가장 낮았다.

• Asian Pacific Journal of Cancer Prevention
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• 제13권11호
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• pp.5605-5611
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• 2012

Background: In the last two decades, pioneering research on anti-tumour activity of saffron has shed light on the role of crocetin, picrocrocin and safranal, as broad spectrum anti-neoplastic agents. However, the exact mechanisms have yet to be elucidated. Identification and characterization of the targets of bioactive constituents will play an imperative role in demystifying the complex anti-neoplastic machinery. Methods: In the quest of potential target identification, a dual virtual screening approach utilizing two inverse screening systems, one predicated on idTarget and the other on PharmMapper was here employed. A set of target proteins associated with multiple forms of cancer and ranked by Fit Score and Binding energy were obtained from the two independent inverse screening platforms. The validity of the results was checked by meticulously analyzing the post-docking binding pose of the picrocrocin with Hsp90 alpha in AutoDock. Results: The docking pose reveals that electrostatic and hydrogen bonds play the key role in inter-molecular interactions in ligand binding. Picrocrocin binds to the Hsp90 alpha with a definite orientation appropriate for nucleophilic attacks by several electrical residues inside the Hsp90-alpha ATPase catalytic site. Conclusion: This study reveals functional information about the anti-tumor mechanism of saffron bioactive constituents. Also, a tractable set of anti-neoplastic targets for saffron has been generated in this study which can be further authenticated by in vivo and in vitro experiments.

• Macromolecular Research
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• 제17권5호
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• pp.332-338
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• 2009

Rheological behavior of natural hydrogel produced from seeds of three Salvia spp. (S. miltiorrhiza (SM), S. sclarea (SS), S. viridis (SV)) was investigated by using a Rheometer equipped with a cone and plate geometry measuring system under never-dried condition. Different chemical contents of such hydrogels give significant effects on their rheological properties. Because of incomplete penetration of water inside the hydrogels after drying before-dried hydrogels were used for rheological analysis. To know molecular interactions which predominated in the gel formation, some constituents were externally added to the 1.0% (w/w) hydrogel. Addition of urea to disrupt hydrogen bonds reduced 3.4-67% viscosity of the untreated hydrogels and changed viscoelastic properties from gel to liquid-like behavior. Neutral salts added to the hydrogel solution at 0.1 M also lowered the viscosity in a manner related with increase in size of cations and temperature. Changing from gel state to liquid-like state was also easily confirmed by oscillation measurement (storage, G', and loss, G", modulii) typically observed in the cases of potassium sulfate and potassium thiocyanate. Influence of pH variation on the viscosity explained that weak alkaline condition (pH 8-9) creates a higher resistance to flow due to increasingly electrostatic repulsions between negative charges ($COO^-$) Importance of calcium bridges was also demonstrated by recovery of viscosity of the hydrogels by addition of calcium after acidification. The summarized results indicate that electrostatic repulsion is a major contributor for production of hydrogel structure.

• 대한치과보철학회지
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• 제41권5호
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• pp.656-673
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• 2003

Statement of problem : Long-term exposure of dental porcelain to saliva during temporary cementation of a porcelain-fused to metal (PFM) restoration could affect mechanical strength of dental porcelain if the restoration is refired. Purpose : This work was performed to verify the effect of water on the mechanical strength in aged dental porcelain. Material and method : 63 specimens(Vintage Metalbond opaque and opal powder) were distributed to three experimental groups ; non-water immersed control, immersed and pedried, and immersed and non-predired groups. The changes in flexural strength and fracture toughness after specimen refiring related to Fourier Transform Infrared (FT-IR) spectroscopy. Results : 1. The FT-IR reflectances assigned to molecular bonds of $H_2O$ were noted as significantly different between the first-fired group and three refired groups and between two water-immersed groups and control group after refiring(p<0.05). They were also significantly different between predried group and non-predried group after refiring(p<0.05) 2. For opal specimens, FT-IR absorbances for hydrogen bond of $H_2O$ and silanols were significantly higher in non-predried group than in predreid group(p<0.05). 3 Predried opal group showed the highest mean flexural strength(p<0.05). Non-predried group indicated higher mean flexural strength than control group(p<0.05). 4. The mean fracture toughness for predired group was higher than non-predried group(p<0.05). 5. The difference of leucite crystal size is noted between control group and water-immersed, predried group in scanning electron microscopic study(${\times}10000$).

• 센서학회지
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• 제9권2호
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• pp.134-140
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• 2000

Si기판 직접접합기술은 전자소자 및 MEMS에의 응용에 있어 대단히 매력적인 기술이다. 본 논문에서는 Si기판 직접접합에 있어서 HF 전처리 조건에 따른 초기접합에 관하여 서술한다. 접합된 시료들의 특성은 HF 농도, 인가하중과 같이 각각의 접합조건하에서 분석하였으며, 접합력은 인장강도측정법에 의해 평가하였다. 계면상의 결합성분과 표면의 거칠기는 FT-IR과 AFM을 사용하여 평가하였다. HF 전처리 후 Si기판 표면상의 Si-F결합은 DI water에 세정하는 동안 Si-OH로 재배열되며, 결과적으로 hydrophobic 기판은 Si-OH$\cdots$(HOH$\cdots$HOH$\cdots$HOH)$\cdots$OH-S의 수소결합되어 hydrophilic화된다. 초기접합력은 초기접합전의 HF 전처리 조건에 의존한다. (최소 : $2.4kgf/cm^2{\sim}$최대 : $14.9kgf/cm^2$)