• Journal of the Korean Chemical Society
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• v.59 no.6
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• pp.483-487
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• 2015

The different calculated quantum chemical descriptors by DFT method were used for prediction of some sulphanilamide Schiff bases inhibitor activity as a binding constant (log K). Multiple linear regression (MLR) and artificial neural network (ANN) were employed for developing the useful quantitative structure activity relationship (QSAR) model. The obtained results presented superiority of ANN model over the MLR one. The offering QSAR model is very easy to computation and Physico-Chemically interpretable. Sensitivity analysis was used to determine the relative importance of each descriptor in ANN model. The order of importance of each descriptor according to this analysis is: molecular volume, molecular weight and dipole moment, respectively. These descriptors appear good information related to different structure of sulphanilamide Schiff bases can participate in their inhibitor activity.

• Proceedings of the Korean Environmental Sciences Society Conference
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• 2003.11a
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• pp.155-158
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• 2003

New porphyrin square (1) was prepared by reaction of porphyrin containing pyridine and Re$(CO)_5Cl$ in THF/toluene solvent. 2-(Methylene15-crown-5)-nicotinoly ester(2) was synthesized by reaction of 2-(Hydroxymethyl-15-crown-5 and nicotinoly chloride in $CH_2Cl_2$. In fluorescence quenching studies luminescence was quenched by addition of the guest(2) into host(l). In the host-guest system we could obtain binding constant (K= $1.13{\times}10^{7}M^{-1}$) at decreasing concentration of (2). But the luminescence was dramatically increased after $Na^{+}$ was added into the host-guest system.

• Journal of Microbiology and Biotechnology
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• v.11 no.5
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• pp.781-787
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• 2001

The binding of heavy metals by a biosorbent with binary functional groups was mathematically modeled. An FT-IR spectrophotometer analysis was employed to determine the stoichiometry between the protons in the functional groups of alginic acid and lead ions as a model system. The results calculated using an equilibrium constant agreed well with the experimental results obtained under various operating conditions, such as pH and metal ion concentration. It was also shown that the overall adsorption phenomenon of alginic acid was mainly due to its carboxyl groups. The equilibrium constants for each functional group successfully predicted the lead adsorption of ${\alpha}$-cellulose. Furthermore, the biosorption model could predict the adsorption phenomena of two metal ions, lead ions and calcium ions, relatively.

• Journal of Photoscience
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• v.4 no.1
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• pp.1-5
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• 1997

A hitherto unknown diphenylbutadiene analog viz. 1-(p-N,N-dimethylaminophenyl)-4-phenyl-2-methyl-1E,3E-butadiene (10) has been prepared and its absorption, excitation, and fluorescent emission properties in different media including various organic solvents and aqueous bovine serum albumin (BSA) have been studied. For comparision, these properties have also been investigated for the parent diphenylbutadiene (2). Diene 10 exhibits solvent polarity/polarizability-sensitive fluorescence properties ($\lambda$$_{max}$, $\Phi$$_f$, $\tau$$_f$, K$_f$, f). It also binds to the hydrophobic domains of aqueous bovine serum albumin (BSA) with a binding constant of 3.89 x 10$^4$ M$^{-1}$. The relative fluorescence quantum yield of 10 increases, while, the fluorescence lifetime decreases with increasing concentration of-BSA. The results highlight the polar character of the singlet excited state of diphenylpolyenes and the utility of 10 as fluorescence probe for studying microenvironments of organized assemblies and biological supramolecular structures.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.08a
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• pp.133-136
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• 2003

New porphyrin square (1) was prepared by reaction of porphyrin containing pyridine and $Re(CO)_5Cl$ in THF/toluene solvent. 2-(Methylenel5-crown-5)-nicotinoly ester(2) was synthesized by reaction of 2-(Hydroxymethyl-15-crown-5 and nicotinoly chloride in $CH_2Cl_2$. In fluorescence quenching studies luminescence was quenched by addition of the guest(2) into host(l). In the host-guest system we could obtain binding constant (K=$1.13{\times}10^7M^{-1}$) at decreasing concentration of (2). But the luminescence was dramatically increased after $Na^+$ was added into the host-guest system.

• Bulletin of the Korean Chemical Society
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• v.32 no.1
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• pp.208-212
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• 2011

In this work, the calculated nuclear quadrupole coupling constants of $^{17}O$ in some styrylquinoline conformers were presented. The calculations were carried out to find the relationships between the charge distribution of styrylquinolines and their pharmaceutical behavior and to explore the differences among the electronic structures of some conformers of these potent HIV IN inhibitors. Furthermore, the HIV IN inhibitory of R1 and R2 rotamers was compared. On the basis of our results: - Charge density on oxygen atoms of carboxyl moiety has a dominant role in the drug activity. - The a conformer in which a divalent hydrogen atom is a link, has more capability in antiviral drug treatment. - The R1 conformer, as a $Mg^{+2}$ chelating agent, is better than R2 conformer and thus it is more inhibitor of HIV IN.

• Bulletin of the Korean Chemical Society
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• v.24 no.10
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• pp.1444-1448
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• 2003

The microsurface adsorption - spectral correction (MSASC) technique has been applied to the interaction of indigo carmine (IC) with cetyltrimethylammonium bromide (CTAB). The aggregation of IC on CTAB obeys Langmuir isothermal adsorption. The results show that both the monomer complex $IC{\cdot}CTAB$ and the micellar complex $(IC{\cdot}CTAB)_{78}$ were formed. The binding constant of the monomer complex was calculated to be $K_{IC{\cdot}CTAB}$ = 2.20 ${\times}10^5L{\cdot}mol^{-1}$, and the molar absorptivity of the micellar complex was calculated to be ${\varepsilon}_{(IC{\cdot}CTAB)78}\;^{560nm}$ = 8.58 ${\times}10^5L{\cdot}mol^{-1}{\cdot}cm^{-1}$. The aggregation was applied to the determination of cationic surfactant in wastewater.

• Journal of the Mineralogical Society of Korea
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• v.4 no.2
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• pp.90-98
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• 1991

This study introduces a new structural model of 1M 2:1 trioctahedral clay minerals or, more generally, 2:1 trioctahedral phyllosilicates. The structural model requires only the chemical formulae of the clay minerals as an input and uses the regression relation (Radoslovich, 1962) to calculate the a- and b-dimensions of the phyllosilicates with the given chemical formulae. The atomic coordinates of the constituent atoms are geometrically calculated for C2/m space group under the assumption that the interatomic distances are constant. To determine the c-dimension, this study calculates the binding energies of 1M 2:1 trioctahedral phyllosilicates as a function of d(001) and find the minimum energy producing d(001). The structural model generates the cell dimensions, interaxial angles, interatomic distances, octahedral, tetrahedral and interlayer thickness, polyhedron deformation angles and atomic coordinates in the unit cell. The simulated structural parameters of phlogopite and annite are very close to the reported data by Hazen and Burnham (1973), suggesting that the structure simulation using only the chemical formule is successful, and thus, that the structural model of this study overcomes the difficulties in the previous models by other investigators.

• Journal of Biosystems Engineering
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• v.8 no.2
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• pp.18-25
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• 1983

The binders introduced in Korea were originally designed to be used for Japonica varieties which have realtively long stem and are highly resistant to shattering. In order to use it for Tongil varieties which are short and easy to be shattered, mechanical modifications are necessary to reduce a grain loss incurred during its operation. This study was intended to investigate the binding unit, one of the major factors affecting grain losses. The binding parts of three binders used in Korea were analyzed and the grain loss was experimentally assessed for these binders. The results obtained from this study are summarized as follows: 1. From the motion analysis of discharge mechanism, the trajectory of the discharge arm appeared to be either circular or skewed elliptic. The velocity of a circular path mechanism was constant and smaller than that of a skewed elliptic path mechanism. The discharge grain loss of the former was about twice less than that of the latter. 2. It was found that the grain loss incurred due to the collision of the paddy bundles and ground was considerably high for Tongil varieties. The auxiliary discharge bar gave a significant influence on the motion and posture of the bundles, and the degree of impact on ground. 3. The installation of an auxiliary bar, which guides the paddy bundles smoothly to ground in order to reduce impact when the bundles fall down on ground, appeared to be very effective since the grain losses could be decreased by about 1.6 percentage point. However, the guide bar should be installed after some mechanical modification to reduce the velocity of discharge arm has been made.

• Journal of the Korean Chemical Society
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• v.51 no.2
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• pp.129-135
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• 2007

The critical micelle concentrations (CMC) and the counter ion binding constants (B) in a micellar state of the mixed surfactant systems of Tetradecyltrimethylammonium bromide (TTAB) with Polyoxyethylene(23) lauryl ether (Brij 35) in water were determined as a function of α1 (the overall mole fraction of TTAB) by the use of electric conductivity method and surface tensiometer method from 15 oC to 35 oC. Values of thermodynamic parameters (ΔGom, ΔHom, and ΔSom) for the micellization of TTAB/Brij 35 mixtures were calculated and analyzed from the temperature dependence of CMC values. The results say that the measured values of ΔGom are all negative at the whole measured condition but the values of ΔSom and ΔHom are positive or negative, depending on the measured temperature and α1.