• 공업화학
• /
• 제19권5호
• /
• pp.484-490
• /
• 2008

폴리비닐피로디온을 서로 다른 끓는점, 유전상수, 쌍극자모멘트를 갖는 다양한 용매(메탄올, 에탄올, 2-프로판올, 부탄올, 아세톤, 메틸렌클로라이드 및 DMF)에 용해시켜 전기방사를 시도하여 섬유의 특성을 연구하였다. 전기 방사된 폴리비닐피로디온은 방사용액의 점도, 전기전도도 및 표면장력에 영향을 받는다. 점도가 $0.114kg/m{\cdot}s$ 이상, 전기전도도는 1.02 mS/m 이상, 표면장력은 30.0 mN/m 이하에서 섬유가 형성되었다. 에탄올 용매계에서 폴리비닐피로디온의 평균직경은 인가전압이 10 kV에서 20 kV 증가시킴에 따라 1710에서 5454 nm까지 증가하였다.

• Bulletin of the Korean Chemical Society
• /
• 제27권2호
• /
• 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
• /
• 제28권9호
• /
• 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.

• 대한화학회지
• /
• 제30권6호
• /
• pp.495-499
• /
• 1986

MNDO and MINDO/3 방법을 사용하여 평면분자인 4H-pyran-4-one(I), 4H-pyran-4-thione(II), 4H-thiapyran-4-one (III), 4H-thiapyran-4-thione(IV)의 구조를 결정하여 기하학적구조와 물리화학적 성질 특히 많은 논의의 대상이 되어온 방향적성을 연구하였으며 마이크로파 분광실험의 결과와 잘 일치함을 밝혔다. 방향족성의 크기는 (IV) > (III) > (II) > (I)의 순위이며 이것은 탄소원자보다 전기음성도가 월등하게 큰 산소원자가 전자 비편재화를 방해하는데 기인되는것이었고 또 쌍극자모멘트의 크기 순위는 (II) > (IV) > (I) > (III) 카르보닐기 (C=O 또는 C=S)의 길이순위임을 알았다

• 한국전기전자재료학회:학술대회논문집
• /
• 한국전기전자재료학회 2004년도 춘계학술대회 논문집
• /
• pp.37-41
• /
• 2004

In this paper, evaluation of physical properties about dielectric relaxation phenomena by the detection of the surface pressures and displacements current on the monolayer films of phospolipid monomolecular DLPC, DMPC using pressure stimulus. As a result, the changed surface pressure, displacement current and the transition forms of dipole moment of phospolipid monomolecular in area per molecular by pressure stimulus were conformed well. It was known that the monolayers by linear relationship for decision of dielectric relaxation time between compressure speed and molecule area By according to the linear relationship relation get that frictional constant, DLPC was $1.89{\times}10^{-19}$ [Js] and DMPC was $0.722{\times}10^{-19}$[Js]. lt is found that the phospolipid monolayer of dielectric relaxation takes a little time and depend on the molecular area.

• Bulletin of the Korean Chemical Society
• /
• 제26권1호
• /
• pp.139-145
• /
• 2005

Artificial neural networks (ANNs), for a first time, were successfully developed for the modeling and prediction of solvent effects on rate constant of [2+2] cycloaddition reaction of diethyl azodicarboxylate with ethyl vinyl ether in various solvents with diverse chemical structures using quantitative structure-activity relationship. The most positive charge of hydrogen atom (q$^+$), dipole moment ($\mu$), the Hildebrand solubility parameter (${\delta}_H^2$) and total charges in molecule (q$_t$) are inputs and output of ANN is log k$_2$ . For evaluation of the predictive power of the generated ANN, the optimized network with 68 various solvents as training set was used to predict log k$_2$ of the reaction in 16 solvents in the prediction set. The results obtained using ANN was compared with the experimental values as well as with those obtained using multi-parameter linear regression (MLR) model and showed superiority of the ANN model over the regression model. Mean square error (MSE) of 0.0806 for the prediction set by MLR model should be compared with the value of 0.0275 for ANN model. These improvements are due to the fact that the reaction rate constant shows non-linear correlations with the descriptors.

• Bulletin of the Korean Chemical Society
• /
• 제28권1호
• /
• pp.89-94
• /
• 2007

The new pinane derivative containing unique multifused ring system was synthesized. The crystal, molecular and electronic structure of the title compound has been determined. Both pinane ring systems have the same conformation. The five-membered oxazolidine ring exists in twisted chair conformation. The structure is expanded through O-H…O hydrogen bond to semiinfinite hydrogen-bonded chain. The bond lengths and angles in the optimised structure are similar to the experimental ones. The CH3 and CH2 groups (except this of oxazolidine ring) are negatively charged whereas the CH groups are positively charged. The largest negative potential is on the oxygen atoms. The C-N natural bond orbitals are polarised towards the nitrogen atom (ca. 61% at N) whereas the C-O bond orbitals are polarised towards the oxygen atom (ca. 67% at O). It is consistent with the charges on the nitrogen and oxygen atom of oxazolidine ring and the direction of the dipole moment vector (3.08 Debye).

• 대한화학회지
• /
• 제57권3호
• /
• pp.311-315
• /
• 2013

The geometry structures of hexa-coordinated [NiLX]X complexes ($X=Cl^-,\;Br^-,\;I^-$) {L = 8,9,18,19-tetrahydro-7H,17H-dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs and LUMOs increased from iodo-complex to chloro-complex.

• 대한화학회지
• /
• 제57권5호
• /
• pp.574-590
• /
• 2013

A new solid complexes of Ti(IV), Y(III) and Ce(IV) have been synthesized with ofloxacin. The formulae and structure of the complexes have been proposed in the light of analytical, spectral ($^1H$ NMR, IR and UV-Visible), magnetic, molar conductivities and thermal studies. The complexes are soluble in DMSO-$d_6$ and DMF. The measured molar conductance values indicate that, the three complexes are electrolyte in nature. The results support the formation of the complexes and indicated that ofloxacin reacts as a bidentate ligand chelate to the metal ion through the pyridone oxygen and one carboxylato oxygen. The kinetic parameters of thermogravimetric and its differential have been evaluated by using Coats Redfern (CR) and Horowitz-Metzeger (HM) methods. The thermodynamic data reflect the thermal stability for all complexes. The metal- ligand binding of the Ti(IV), Y(III) and Ce(IV) complexes is predicted using density funcational theory at the B3LYP-CEP-31G level of theory and total energy, dipole moment estimation of different Ti(IV), Y(III) and Ce(IV) ofloxacin structures. The biological activities of the ofloxacin, inorganic salts and their metal complexes were assayed against different bacterial species.

• Bulletin of the Korean Chemical Society
• /
• 제27권11호
• /
• pp.1752-1756
• /
• 2006

This study explores and interprets in a new way the complex solvent and the temperature dependence of the NMR shifts for the N-$CH_2$ protons in tris(N,N-diethyldithiocarbamato) iron(III) in acetone, benzene, carbon disulfide, chloroform, dimethylformamide and pyridine. The NMR shifts are interpreted in terms of the Fermi contact interaction and the dipolar term from the multipole expansion of the interaction of the electron orbital angular momentum and the electron spin dipolar-nuclear spin angular momentum. This analysis yields a direct measure of the effect of the solvent system on the environment of the transition metal ion. The results are analysed in terms of the crystal field environment of the transition metal ion with contributions from (a) the dithiocarbamate ligand (b) the solvent molecules and (c) the interaction of the effective dipole moment of the polar solvent molecule with the transition metal ion complex.