• Bulletin of the Korean Chemical Society
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• v.27 no.11
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• pp.1737-1740
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• 2006

The optimized structures and complexation energies of bis(18-crown-6-ether) analogue (2) of Trgers base (1) with a series of primary alkylbisammonium ions have been calculated by DFT B3LYP/6-31G(d,p) method. The calculated complexation efficiency (-142.84 kcal/mol) of 2 for butane-1,4-diylbisammonium guest is better than twice of the value (-61.40 kcal/mol) for butylammonium ion. The multiple hydrogen-bond abilities for the complexes are described as the function of the length of the alkyl substituents of the bisammonium guests with normal-alkyl chain [$-(CH_2)_{n-}$, n = 4-8]. The longer bisammonium guest shows the stronger hydrogen-bonding characterizations (the distance and the quasi-linear angle of the N-H…O) to the host 2 than the shorter bisammonium ions. These calculated results agree with the experimental data of the complexation of 2 with bisammonium salts ([$NH_3(CH_2)_nNH_3$] $Cl_2$).

• Journal of Environmental Science International
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• v.11 no.7
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• pp.743-748
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• 2002

UV photolysis process is little known in parts of air pollution treatment, so there are not many applications in field. Therefore we have to do more experiment and study application possibility for treatment of VOCs(Volatile organic compounds). To solve these problems, we have been studying for simultaneous application of this technology. It has shown that concentration of TCE and B.T.X., diameter of reactor and wavelength of lamp have effected on decomposition efficiency. Analysis of TCE and B.T.X. concentration was carried out by GC-FID. A cylinderical reactor consisting of a quartz tube and a centrally located lamp(${\psi}25mm$) was used. The length and diameter of reactor were 1800mm, 75mm. It has shown that the generated ozone concentration goes up 250ppm when using 64watt ozone lamp. When using Photolysis process only, the rates of fractional conversion of each material are TCE 79%, Benzene 65%, Toluene 68%, Xylene 76%. This phenomenon can be rationalized in terms of the different bond energy that indicates how easily VOCs species can be decomposed.

• Journal of Photoscience
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• v.6 no.3
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• pp.103-108
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• 1999

We present recent results on ablation mechanism, single-pulse laser micropatterning , pulsed-laser deposition(PLD) and particulates formation accompanying laser ablation, with special emplasis on polymers, in particular polymide, (PI), and polytetrafluoroethylene, (PTFE). Ablation of polymers is described on the basis of photothermal bond breaking within the bulk material. Here, we assume a first order chemical reaction, which can be described by an Arrhenius law. Ablation starts when the density of broken bonds at the surface reaches a certain critical value. Single-pulse laser ablation of polyimide shows a clear-length dependence of the threshold fluence. This experimental result strongly supports a thermal ablation model. We discuss the various possibilities and drawbacks of PLD and describe the morphology, physical properties and applications of PTFE films.

• Proceedings of the Earthquake Engineering Society of Korea Conference
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• 2003.09a
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• pp.199-204
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• 2003

The purpose of this study is to experimentally investigate the structural performance of concrete exterior beam-column joints confined by carbon sheet tube. Four specimens were produced with different numbers of carbon sheet and the other specimen was produced with reinforced concrete. A hydraulic dynamic actuator with 30tonf capacity was used to cyclic lateral loading test. The experimental results represent that the numbers of carbon sheet have an influence the load and displacement capacity. However, the bond length of carbon sheets for connecting beam and column has to be considered to improve the capacity of joint.

• Journal of Korea Technical Association of The Pulp and Paper Industry
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• v.32 no.1
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• pp.41-47
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• 2000

The objective of this study is to assess the possibility of ozone as an environmentally friendly new deinking alternative for conventional deinking method. It is well known that the white ledger is very difficult to deink because the toner ink has the peculiar shape and size. Ozonization could remove the ink particles above 300 microns and thus improved the ink removal efficiency. Ozonization also improved the WRV of recycled fiber and apparent density, scott bond strength , breaking length, double fold and tear index. Thus, we believe that ozonization could be used as a deinking means of white ledger instead of the convention미 deinking method.

• Bulletin of the Korean Chemical Society
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• v.8 no.2
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• pp.122-126
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• 1987

Oribtal energies for AuH and AgH are calculated by an all-electron relativistic self-consistent-field method using Slater type basis functions. Major relativistic effects for AgH are spin-orbit splittings and those for AuH are large shifts in orbital energies in addition to spin-orbit splittings. Relativistic effects on orbital energies in AgH and AuH imply that changes in correlation energies for relativistic calculations of AuH will be significantly larger than those of AgH, providing partial explanation for the large discrepencies in equilibrium bond length and the dissociation energy between experiments and theoretical estimates for AuH. Large relativistic effects on orbital energies indicate that relativistic contributions should be included for the correct interpretation of ionization potentials for these molecules. Relativistic effects are also evident in dipole moments for these molecules.

• Bulletin of the Korean Chemical Society
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• v.19 no.9
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• pp.947-951
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• 1998

$K_2NiF_4$-type layered compounds of the ($C_nH_{2n+1}NH_3)_2SnCl_4$ (n=2, 4, 6, 8, and 10) system have been synthesized from a stoichiometric mixture of $SnCl_2$ and alkyl ammonium salt using a low temperature solution technique under the inert atmosphere condition. Their crystal structures are assigned to the orthorhombic system by X-ray powder diffraction analysis. The a and b cell parameters show small changes. However, the c parameter is varied significantly according to the increment of alkyl chains of the organic layer which is located between inorganic layers in the compounds. The conformational phase transitions of the compounds are studied by the DSC in the temperature range of 300 to 500 K. FT-IR and Raman spectra are analyzed in the ranges of 1300 to 4000 cm-1 and of 50 to 360 $cm^{-1}$ with Ar-laser (λ=514.5 nm) excitation, respectively. Photoluminescence phenomena are observed for some compounds. The bond-length of Sn-Cl is determined by the EXAFS spectroscopic analysis.

• Bulletin of the Korean Chemical Society
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• v.16 no.7
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• pp.619-624
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• 1995

Oxidation of triphenylphosphine to triphenylphosphine oxide by [(tpy)(bpy)Ru(O)]2+ (tpy is 2,2':6',2"-terpyridine and bpy is 2,2'-bipyridine) in CH3CN has been studied. Experiments with the 18O-labeled oxo complex show that transfer of oxygen from [(tpy)(bpy)RuⅣ=O]2+ to triphenylphosphine is quantitative within experimental error. The reaction is first order in each reactant with k (25.3 ℃)=1.25 × 106 M-1s-1. The inital product, [(tpy)(bpy)RuⅡ-OPPh3]2+, is formed as an observable intermediate and undergoes slow k (25 ℃)=6.7 × 10-5 s-1 solvolysis. Activation parameters for the oxidation step are ΔH≠=3.5 kcal/mol and ΔS≠=-23 eu. The geometry at ruthenium in the complex cation, [(tpy)(bpy)RuⅡ(OH2)]2+, is approximately octahedral with the ligating atoms being the three N atoms of the tpy ligand, the two N atoms of the bpy ligand, and the oxygen atom of the aqua ligand. The Ru-O bond length is 2.136(5) Å.

• YAKHAK HOEJI
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• v.24 no.2
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• pp.135-141
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• 1980

The crystal and molecular structure of 2-methyl-3-(N-trimethyl ammonium)phenol iodide, $C_{10}H_{16}NOI, was determined by X-ray diffraction method. The compound crystallizes in the orthorhombic space group $P_{na2}_{1}$ with a=13.327(3), b=12.496(3), C=7.227(2)A and Z=4. A total of 489 independent observed reflections were collected by the automated Four-circle diffractometer and was solved by heavy atom method and refined by anisotropic block-diagonal least-squares method to the R value of 0.04. The benzene ring is slightly distorted from regular hexagon. The I atom and 2-methyl-3-(N-trimethyl ammonium)phenol group is held together by van der Waals forces in the crystal. Intermolecular hydrogen bond is of the type O-H....I with the length 3.35.angs.. Apart from the hydrogen bonding system the molecules are held together by van der Waals forces in the crystal.

• Advances in nano research
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• v.13 no.2
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• pp.121-134
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• 2022

Emerge of nanotechnology impacts all aspects of humans' life. One of important aspects of the nanotechnology and nanoparticles (NPs) is in the food production industry. The safety of such foods is not well recognized and producing safe foods using nanoparticles involves delicate experiments. In this study, we aim to incorporate intelligent computer simulation in predicting safety degree of nanofoods. In this regard, the safety concerns on the nano-foods are addressed considering cytotoxicity levels in metal oxides nanoparticles using adaptive neuro-fuzzy inference system (ANFIS) and response surface method (RSM). Three descriptors including chemical bond length, lattice energy and enthalpy of formation gaseous cation of 15 selected NPs are examined to find their influence on the cytotoxicity of NPs. The most effective descriptor is selected using RSM method and dependency of the toxicity of these NPs on the descriptors are presented in 2D and 3D graphs obtained using ANFIS technique. A comprehensive parameters study is conducted to observe effects of different descriptors on cytotoxicity of NPs. The results indicated that combinations of descriptors have the most effects on the cytotoxicity.