• Journal of the Korean Chemical Society
• /
• v.30 no.2
• /
• pp.172-180
• /
• 1986

The Hammett's substituent constants were analyzed for the substituted-benzoic acid, -benzene and -naphthalene by LCAO MO method. Hammett's ${\sigma}$-values have been theoretically proved to treat as the sum of independent contribution of inductive effect and resonance effect. That is, Is (static inductive effect) and Id (dynamic inductive effect) corresponding to inductive effect are chosen as net charge and approximate self atom polarizability indices respectively, and ${\Delta}E^{HOMO}$ which is the difference in HOMO energy level between substituted molecule and unsubstituted molecule as resonance effect. In conclusion, it has been found that the observed ${\sigma}$-values depend on the sum of Id, Is and ${\Delta}E^{HOMO}$.

• Journal of the Korean Chemical Society
• /
• v.48 no.5
• /
• pp.499-503
• /
• 2004

We designed and synthesized compounds which have negative dielectric anisotropy (N type) for VA-LCD mode. Due to the large dipole moments toward the minor axis of molecule and anisotropy of polarizability, they can be used as N type LC. F atom and NCS group and propyl group were introduced as substituents on bicyclohexylbenzene core unit and alkyl chains (propyl~heptyl) were introduced on terminal part. All of the synthesized compounds showed negative dielectric anisotropy as expected.

• Analytical Science and Technology
• /
• v.8 no.4
• /
• pp.519-527
• /
• 1995

The retention mechanism of Ni(II)-${\alpha}$-isonitroso-${\beta}$-diketone imine chelates in reversed-phase HPLC has been studied by examining the effect of temperature, mobile phase composition in acetonitrile-water mixture, and molecular structure on retention. The empirical retention equation was investigated to evaluate the properties of S (hydrophilic index). The value of the S index of the Ni(II) chelates decrease with the increasing column temperature and a linear relationship between S and log $k{_w}^{\prime}$ has been found. The results showed that the S index is influenced by the interaction between Ni(II) chelates and mobile phase. Molecular properties, van der Waals molar volume, polarizability and dipole moment, of the Ni(II) chelates were calculated by Cerius 2 program and the calculations were performed at Universal Force Field (UFF) model. The S value and log $k{_w}^{\prime}$ increase with decreasing the dipole moment of Ni(II) chelates.

• Polymer(Korea)
• /
• v.26 no.4
• /
• pp.462-467
• /
• 2002

Blends of polymethylmethacrylate (PMMA) with polyvinylidenefluoride (PVDF) were prepared by melt mixing and investigated for optical waveguide devices by using hot embossing process. The glass transition temperatures ($T_g$) of the blends were decreased with increasing PVDF contents. However, the crystalline of PMMA/PVDF blends was not appeared by DSC and XRD due to miscibility between PMMA and PVDF. Shear viscosities and refractive indices of the blends were decreased with increasing PVDF contents. Optical transmittances and absorption losses of the blends were improved with increasing PVDF contents. This is due to a decreasing of polarizability of molecules by fluorine molecule in the PVDF.

• Polymer(Korea)
• /
• v.28 no.6
• /
• pp.545-550
• /
• 2004

The refractive index of thin copolymer film was controlled by photo-degradation of chromophores in the copolymer. FTIR and UV/Vis spectroscopy were employed to elucidate the effect of chemical structure on refractive index changes after photobleaching. The decrease of refractive index of the film by photobleaching can be ascribed to the decrease of polarizability of polymer molecules through breakage of C =C bond in the chromophore. Due to the selective photoreaction of the chromophores which align along the film plane, refractive index of the copolymer film measured in TE mode decreases faster than that in TM mode. Polarized ATR-FTIR spectroscopy was used to verify such a difference in refractive index of the film.

• Elastomers and Composites
• /
• v.51 no.2
• /
• pp.93-98
• /
• 2016

The composites of EVA/EPDM including aluminum trioxide (ATH) as a fire retardant were manufactured for the purpose of improving low temperature property and flame resistance in the rubbery materials. The ratio of EVA to EPDM didn't affect the flame resistance of the rubber composites. The addition of ATH resulted in increase of the flame resistance. In the evaluation of the cold resistance, the increasing EPDM content showed enhancement of cold resistance in the composites due to increasing low Tg EPDM. It was found out that tensile strengths of the composites showed a maximum value at 100 phr of ATH by reinforcing effect, but a minimum value at 200 phr of ATH owing to slippage between the flame retardant by the external stress. In the measurement of solvent resistance in tetrahydrofuran, the increasing ATH content yielded enhancement of solvent resistance by reducing swelling of the composite, and increasing EPDM content also resulted from increase of the solvent resistance by reduction of polarizability as well as increase of crosslink in the composites.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.10
• /
• pp.3015-3020
• /
• 2014

The behavior of benzo[a]pyrene-7,8-dione (BPQ) in aqueous solution and its interaction with native DNA was investigated using conventional absorption and linear dichroism (LD) spectroscopy. The appearance of a broad absorption maximum at long wavelengths and its proportional relationship to solvent polarizability suggested that BPQ adopts a aggregated state for all solutions examined. Disappearance of this absorption band at higher temperatures in aqueous solution also supported BPQ aggregation. When associated with DNA absorption spectral properties were essentially the same as that in aqueous solution. However, two isosbestic wavelengths were found in the concentration-dependent absorption spectrum of the BPQ-DNA complex, suggesting the presence of at least two or more DNA-bound BPQ species. Both species produced $LD^r$ spectra whose magnitude in BPQ absorption region is larger or comparable to that in the DNA absorption region, suggesting that the molecular BPQ plane is near perpendicular relative to the local DNA helical axis. Therefore, BPQ molecules are aligned along the DNA stem in both DNA-aggregated BPQ species.

• Journal of the Korean Chemical Society
• /
• v.36 no.1
• /
• pp.38-43
• /
• 1992

The Hammett's substituent constants were interpreted for substituted stilbenes by HMO method. The appropriate quantum chemical indices are chosen as independent contribution of the inductive and the resonance effects for substituent constants. It has been found that theoretical values, ${\sigma}_p{^{th}}$, defined as sum of the net charge, self atom polarizability and difference in HOMO energy between substituted- and unsubstituted-stilbenes, correlated with experimental Hammett's substituent constants. The dipole moments were found to be correlated with differences in ${\sigma}_p{^{th}}$ between two substituents for disubstituted stilbenes. It has been also found that transition optical spectra, ${\lambda}_{max}$ of the substituted stilbenes depend on difference between the HOMO and the LUMO energy as expected.

• Bulletin of the Korean Chemical Society
• /
• v.27 no.2
• /
• pp.211-218
• /
• 2006

This work deals with 24 substances composed of nitrogen-containing heterocycles. The relationships between the chromatographic retention factor (k) and those physicochemical properties which are relevant in quantitative structure-properties relationship (QSPR) studies, such as the polarizability $(\alpha)$, molar refractivity (MR), lipophilicity (logP), dipole moment $(\mu)$, total energy $(E_{tot})$, heat of formation $(\Delta H_f)$, molecular surface area $(S_M)$, and binding energy $(E_b)$, were investigated. The accuracy of the simple linear regressions between the chromatographic retention and the descriptors for all of the compounds was satisfactory (correlation coefficient, $0.8 \leq r \leq 1.0$). The QSPR models of these nitrogen-containing heterocyclic compounds could be predicted with a multiple linear regression equation having the statistical index, r = 1.000. This work demonstrated the successful application of the multiple linear approaches through the development of accurate predictive equations for retention factors in liquid chromatography.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.9
• /
• pp.1472-1476
• /
• 2007

Artificial neural networks (ANNs) are successfully developed for the modeling and prediction of normalized polarity parameter (ETN) of 216 various solvents with diverse chemical structures using a quantitative-structure property relationship. ANN with architecture 5-9-1 is generated using five molecular descriptors appearing in the multi-parameter linear regression (MLR) model. The most positive charge of a hydrogen atom (q+), total charge in molecule (qt), molecular volume of solvent (Vm), dipole moment (μ) and polarizability term (πI) are input descriptors and its output is ETN. It is found that properly selected and trained neural network with 192 solvents could fairly represent the dependence of normalized polarity parameter on molecular descriptors. For evaluation of the predictive power of the generated ANN, an optimized network is applied for prediction of the ETN values of 24 solvents in the prediction set, which are not used in the optimization procedure. Correlation coefficient (R) and root mean square error (RMSE) of 0.903 and 0.0887 for prediction set by MLR model should be compared with the values of 0.985 and 0.0375 by ANN model. These improvements are due to the fact that the ETN of solvents shows non-linear correlations with the molecular descriptors.