• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1102-1106
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• 2003

In our previous work we developed the Finite Field method in order to calculate the fifth-order Raman response. The method was applied to calculate various polarization components of the two-dimensional response of liquid $CS_2$. So far, all calculations relied on the dipole-induced dipole. Accurate time-dependent density functional theory calculations have shown that this model has big discrepancies, when molecules are close together as in the liquid. We now report results of investigations on the importance of multipole and electron overlap effects on the polarizability and the fifth-order Raman response. It is shown that these collision effects, especially the induced multipoles, are crucial in the description of the fifth-order response. The impact is found to be especially pronounced for the χ_{mmzzzz}^{(5)}$response that is solely due to interaction induced effects. The calculated response will be compared with various experimental results.

• Journal of the Korean Chemical Society
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• v.14 no.2
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• pp.185-192
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• 1970

The extension of the theory of the electrolyte solution to the calculation of the hydration number and the mean activity coefficient of some 1:1 electrolytes in the concentrated solutions has been made. In this derivation, the hydration number has been calculated from the equation of the dielectric constant proposed by Hobbs, Jhon, and Eyring, and the mean activity coefficient from the theoretical formula developed by Jhon and Eyring. The agreement between theory and experiment over a.wide concentration range is quite satisfactory.

• Applied Chemistry for Engineering
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• v.8 no.2
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• pp.276-285
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• 1997

The theoretical and experimental analysis on polyamide used for reverse osmosis thin-film composite membrane had been conducted. The physicochemical properties of polyamide had been varied by preparation recipes which depends on kinds of monomer, solvents and polymerization time. These properties and performance as a reverse osmosis membrane had been calculated by group contribution method. The experimental results has the same trends with theoretical preview.

• Bulletin of the Korean Chemical Society
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• v.28 no.9
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• pp.1477-1484
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• 2007

Artificial neural networks (ANNs), for a first time, were successfully developed for the prediction partial molar heat capacity of aqueous solutions at infinite dilution for various polar aromatic compounds over wide range of temperatures (303.55-623.20 K) and pressures (0.1-30.2 MPa). Two three-layered feed forward ANNs with back-propagation of error were generated using three (the heat capacity in T = 303.55 K and P = 0.1 MPa, temperature and pressure) and six parameters (four theoretical descriptors, temperature and pressure) as inputs and its output is partial molar heat capacity at infinite dilution. It was found that properly selected and trained neural networks could fairly represent dependence of the heat capacity on the molecular descriptors, temperature and pressure. Mean percentage deviations (MPD) for prediction set by the models are 4.755 and 4.642, respectively.

• Journal of Electrochemical Science and Technology
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• v.7 no.4
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• pp.293-297
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• 2016

Here we propose a new equation by which we can estimate the baseline for measuring the peak current of the reverse curve in a cyclic voltammogram. A similar equation already exists, but it is a linear algebraic equation that over-simplifies the voltammetric curve and may cause unpredictable errors when calculating the baseline. In our study, we find a quadratic algebraic equation that acceptably reflects the complexity included in a voltammetric curve. The equation is obtained from a laborious numerical analysis of cyclic voltammetry simulations using the finite element method, and not from the closed form of the mathematical equation. This equation is utilized to provide a virtual baseline current for the reverse peak current. We compare the results obtained using the old linear and new quadratic equations with the theoretical values in terms of errors to ascertain the degree to which accuracy is improved by the new equation. Finally, the equations are applied to practical cyclic voltammograms of ferricyanide in order to confirm the improved accuracy.

• Bulletin of the Korean Chemical Society
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• v.34 no.5
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• pp.1441-1444
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• 2013

Hetero-dimer anions of naphthalene (Np), anthracene (An), phenanthrene (Ph) and pyrene (Py) were investigated using the time-of-flight mass spectrometer (TOF-MS), anion photoelectron spectroscopy (PES) and theoretical calculation. There are two possible geometries with their electron affinity (EA) difference: parallel displaced (PD) and T-shaped. Dispersion force plays a key role in PD structure with the formation of a new anionic core while ${\pi}$-hydrogen interaction plays a key role in T-shaped structure with the monomer anionic core. The optimized structures and charge distributions can simply be explained by the relative difference of EA.

• Journal of the Korean Chemical Society
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• v.5 no.1
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• pp.80-83
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• 1961

Solution of the diffusion problem applicable to steady state reduction at the ideal streaming mercury electrode are presented, with special attention being given to the influence of stream contraction caused by the gravity. To eliminate the convection occurring in the layer between the streaming mercury and the electrolytic solution, a new method have been invented, in this case the solution being tested was streamed with same velocity of the streaming mercury. Experiment have been made in order to compare the experimental value with the theoretical value and the experimental diffusion current was approached more to the theoretical value than the value obtained by earlier form of the streaming mercury electrode used by Heyrovsky.

• Bulletin of the Korean Chemical Society
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• v.2 no.3
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• pp.112-114
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• 1981

The photocycloaddition reaction of 8-methoxypsoralen with purine and/or pyrimidine bases is studied as a model for the charge transfer interactions of psoralens with DNA bases by the FMO method. The results indicate that, in the case of the molecular complex formation between psoralens and purine and/or pyrimidine bases, the most probable photocycloaddition should occur in the following order: Thy (5,6)<>(3,4) 8-MOP, Cyt(5,6)<>(3,4)8-MOP, Ade (7,8)<>(3,4)8-MOP, Gua(7,8)<>(3,4)8-MOP. The theoretical results for the photocycloaddition reaction are also correlated with the experimental results. The photoadducts between 8-methoxypsoralen and adenine are likely to be C4-cycloadducts through the cycloaddition of 3,4-pyrone double bond of 8-methoxypsoralen to 7,8-double bond of adenine.

• Bulletin of the Korean Chemical Society
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• v.15 no.12
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• pp.1070-1079
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• 1994

Quantitative Structure-Activity Relationship (QSAR) studies are performed for the sets of 40 quinolones and 47 naphthyridines. Net charge, van der Waals volume, polarizability, and dipole moment are empolyed as theoretical descriptors(independent variables) to find the relationship between activity and physicochemical properties such as electrostatic effect, steric effect, and transferability. The results are analyzed by the regression and the factor analysis. It is found that for Gram-negative bacteria, the QSAR of quinolone and naphthyridine are substantially different: to describe the activity, the electrostatic effect is the most important for quinolone, and the steric effect and the transferability for naphthyridine.

• Bulletin of the Korean Chemical Society
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• v.13 no.2
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• pp.173-176
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• 1992

The spectroscopic studies of the 5,7-dimethoxycoumarin(5,7-DMC) and 4,5',8-trimethylpsoralen(TMP) and the conformational stability of 5,7-DMC-thymidine, 4,5',8-TMP-thymine were carried out by the CNDO/S and molecular mechanics calculation. Theoretical transition energies and direction of polarizations calculated by the CNDO/S method have been used for the interpretation of the observed results. The calculated absorption spectra of 5,7-DMC are qualitatively similar to experimental ones with their characteristic visible bands. MM2 force field calculation on the possible $C_4-cyclophotoadducts$ formed between 5,7-DMC and thymidine through a cycloaddition. of $C_3$, $C_4$ bond of 5,6-DMC to $C_5$, $C_6$ bond of thymidine showed the most stable photocycloadduct to have the anti-head to tail configuration. The major photoadduct of 4,5',8-TMP-thymine has the cis-anti configuration.