• Bulletin of the Korean Chemical Society
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• v.16 no.11
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• pp.1033-1037
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• 1995

PVC-based calcium-selective electrodes doped with ETH 129 usually suffer from a shift in the standard potential when they are in contact with protein-containing solutions (e.g. blood serum) after being calibrated with aqueous standards. The shift is due to the development of asymmetry potential in inherently symmetric PVC membranes through the contamination of outer membrane surface by proteins in the biological samples. Membranes prepared with polyurethane showed much reduced shifts in terms of standard potential. This study was performed with a flow-injection system following a protocol designed to observe minor shifts in baseline potential. Other electrochemical properties of the system, including selectivity and response slope, were similar to those obtained with regular PVC-based ones. PVC-based calcium selective membrane electrodes, doped with commonly used ETH 1001, were also tested to compare their electrochemical performances.

• Bulletin of the Korean Chemical Society
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• v.22 no.5
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• pp.455-462
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• 2001

The time-dependent tracking inversion method is studied to extract the potential energy surface of the electronic excited state in the photodissociation of triatomic molecules. Based on the relay of the regularized inversion procedure and time-dependent wave packet propagation, the algorithm extracts the underlying potential energy surface piece by piece by tracking the time-dependent data, which can be synthesized from Raman excitation profiles. We have demonstrated the algorithm to extract the potential energy surface of electronic excited state for NO2 molecule where the wave packet split on a saddle-shaped surface. Finally, we describe the merits of the time-dependent tracking inversion method compared with the time-independent inversion method and discussed several extensions of the algorithm.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• Bulletin of the Korean Chemical Society
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• v.10 no.6
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• pp.585-591
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• 1989

The effects of the charged metal on the overall electrostatic potential profiles and the capacitances of the electrical double layer are brought out. A model with a simplified jellium and a point-charged electrolyte is utilized in the present calculations. Electrons are assumed not to penetrate electrode surface due to a strong screening of electrolyte at the interface. Electron density functions and ion density functions are obtained, which are also based upon the Poisson equation and Boltzmann equation on either side of the interface. A complete potential profile starting from bulk electrode and ending at bulk electrolyte is obtained by connecting the two potential profiles (one inside the metal electrode, the other inside the electrolyte) with proper boundary conditions. In spite of the simplicity of the model, the present model reveals the importance of the effect of the charged metal on the electrostatic potential profile and the electrical double layer capacitances. The results are discussed and compared with the predictions by Gouy Chapman theory.

• Bulletin of the Korean Chemical Society
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• v.15 no.3
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• pp.228-236
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• 1994

The effect of the vibration mode coupling induced by the vibration-rotation interaction on total energy was investigated for the states with zero total angular momentum(J=0) in a quasilinear symmetric triatomic molecule of $AB_2$ type using a model potential function with a slight potential barrier to linearity. It is found that the coupling energy becomes larger for the levels of bend and asymmetric stretch modes and smaller for symmetric stretch mode as the excitation of the vibrational modes occurs. The results for the real molecule of $CH_2^+$, which is quasilinear, generally agree with the results for the model potential function in that common mode selective dependence of coupling energy is exhibited in both cases. The differences between the results for the model and real potential function in H-C-H system are analyzed and explained in terms of heavy mixing of the symmetric stretch and bend mode in excited vibrational states of the real molecule of $CH_2^+$. It is shown that the vibrational mode coupling in the potential energy function is primarily responsible for the broken nodal structure and chaotic behavior in highly excited levels of $CH_2^+$ for J= 0.

• Korean Chemical Engineering Research
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• v.47 no.2
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• pp.163-168
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• 2009

Negative differential resistance(NDR) behaviors of Keggin-type and Wells-Dawson-type heteropolyacids with cation, heteroatom, and polyatom substitutions were investigated by scanning tunneling microscopy. A reliable correlation between NDR peak voltage and reduction potential of heteropolyacid catalysts was established. It was found that more reducible heteropolyacid catalyst showed NDR behavior at less negative voltage, regardless of the structural difference. Thus, NDR peak voltage of heteropolyacid catalyst could be utilized as a single correlating parameter for the reduction potential of heteropolyacid catalyst.

• Bulletin of the Korean Chemical Society
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• v.27 no.1
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• pp.39-43
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• 2006

The relaxed torsional potential of a liquid crystalline polymer containing an ester functional group in a mesogenic unit (hereafter 12-4 oligomer) has been calculated with the ab initio self-consistent-field using 6-31G$^*$ basis set. GIAO^{13}C NMR chemical shifts also have been calculated at the B3LYP/6-31G$^*$ level of theory for each conformational structure obtained from torsional potential calculation. The results show that the phenyl ring-ester linkages are coplanar with the dihedral angle of about 0$^{\circ}$ and the ring-ring linkages in the biphenyl groups are tilted with the dihedral angle of around 43-44$^{\circ}$ in the lowest energy conformer. The biphenyl ring has a comparatively lower energy barrier of internal rotation potential in the ring-ring than that of phenyl ring-ester. The ^{13}C chemical shifts of carbonyl carbons were found to move to upfield due to $\pi$ -conjugation with phenyl ring and slightly affected about 0.5 ppm by dihedral angle of the ring-ring linkage.

• Journal of Soil and Groundwater Environment
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• v.24 no.2
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• pp.8-22
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• 2019

Among numerous chemicals used globally, the number of emerging contaminants is increasing. Numerical modeling for contaminant fate and transport in the subsurface is critical to evaluate environmental and health risk. In general, such models require physicochemical properties of contaminants as input values, which can be found in numerous chemical databases (DB). However, there exist lack of information specific to recently emerging contaminants, which requires estimation of physicochemical properties using regression programs. The purpose of the study is to introduce the workflow for identifying physicochemical properties of potential contaminants utilizing numerous chemical DBs, which frequently lists up potential contaminants for estimating chemical behavior. In this review paper, details of several chemical DBs such as KISChem, TOXNET, etc. and regression programs including EPI $Suite^{TM}$, ChemAxon, etc. were summarized and also benefit of using such DBs were explained. Finally, a few examples were introduced to estimate predominant phase, removal ratio, partitioning, and eco-toxicities by searching or regressing physicochemical properties.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.689-691
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• 2013

• Bulletin of the Korean Chemical Society
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• v.30 no.2
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• pp.467-470
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• 2009