• Analytical Science and Technology
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• v.18 no.5
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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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• v.33 no.2
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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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• v.35 no.5
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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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• v.34 no.7
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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.

• Korean Journal of Crystallography
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• v.17 no.1
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• pp.10-13
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• 2006

The crystal structure of Ethylenediammonium chromate, $C_2H_{10}N_2{\cdot}CrO_4$, has been determined by X-ray crystallography. Crystal data: a=6.667(2), b=8.845(2), c:11.827(2) ${\AA}$, Orthorhombic, $P2_12_12_1$(Space Group No=19), Z=4, V=697.4(3) ${\AA}{^3},\;Dc=1.696gcm^{-3},\;{\mu}=1.594mm^{-1}$. The structure was solved by Patterson method and refined by full matrix least-square methods using unit weights. The final R and S values were $R_1=0.0254,\;R_w=0.070,\;R_{all}=0.0255$ and S=1.133 for the observed 1195 reflections. Bond length and angles of two ions are similar to the previously reported data. The ethylenediammonium ion has trans-configuration and are linked through many hydrogen bonds with neighboring anions.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.44 no.11
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• pp.20-25
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• 2007

In this paper, It was reported the dielectric constant in organic inorganic hybrid silica material such as SiOC film modeling of bond structure by annealing in organic properties. The organic inorganic hybrid silica material were deposited using bis-trimethylsilymethane (BTMSM, [(CH3)3Si]2CH2) and oxygen gas precursor by a plasma chemical vapor deposition (CVD). The organic inorganic hybrid silica material have three types according to the deposition condition. The dielectric constant of the films were performed MIS(Al/Si-O-C film/p-Si) structure. The C 1s spectra in organin inorganic silica materials with the flow rate ratio of O2/BTMSM=1.5 was organometallic carbon with the peak 282.9 eV by XPS. It means that organometallic carbon component is the cross-link bonding structure with good stability. The dielectric constant was the lowest at annealed films with cross-link bonding structure.

• Asian Pacific Journal of Cancer Prevention
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• v.13 no.11
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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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• v.17 no.5
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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.

• The Journal of Korean Academy of Prosthodontics
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• v.41 no.5
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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(${\times}10000$).

• Journal of Sensor Science and Technology
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• v.9 no.2
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• pp.134-140
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• 2000

Si wafer direct bonding(SDB) technology is very attractive for both Si-on-insulator(SOI) electronic devices and MEMS applications. This paper presents on pre-bonding according to HF pre-treatment conditions in Si wafer direct bonding. The characteristics of bonded sample were measured under different bonding conditions of HF concentration and applied pressure. The bonding strength was evaluated by tensile strength method. A bond characteristic on the interface was analyzed by using FT-IR, and surface roughness according to HF concentration was analyzed by AFM. Si-F bonds on Si surface after HF pre-treatment are replaced by Si-OH during a DI water rinse. Consequently, hydrophobic wafer was bonded by hydrogen bonding of Si-OH$\cdots$(HOH$\cdots$HOH$\cdots$HOH)$\cdots$OH-Si. The pre-bonding strength depends on the HF pre-treatment condition before pre-bonding. (Min : $2.4kgf/cm^2{\sim}$Max : $14.9kgf/cm^2$)