• Biomedical Science Letters
• /
• v.1 no.1
• /
• pp.89-94
• /
• 1995

Considering the planar structure and nonpolar properity of benzo(a)pyrene(B(a)p) and the planar heme part of cytochrome P-450, stacking interaction is probable. MO calculation on B(a)P and heme part of cytochrome P-450 were carried out to dertermine probable stacking interaction models. In this case, orbital interaction is most important. Accordingly, the stacking positions have high eigen vector in frontier orbital and boning type between two molecules. In this way, five probate models were selected and examined by MN2 and MO method. The most probable .stacking interaction model which is the 4, 5, 6 positions of B(a)P overlap carbon atom and pyrrole ring of ring of heme group was determined.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.8
• /
• pp.1440-1442
• /
• 2007

• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.313-318
• /
• 2016

2차원 화합물 반도체인 Metal monochalcogenides (MMC)는 원자 4층으로 이루어진 tetralayer (TL)가 층상으로 쌓여진 구조이다. 서로 이웃한 tetralayer들이 쌓이는 방법에 따라 4가지의 stacking sequence를(${\beta}$, ${\varepsilon}$, ${\gamma}$, ${\delta}$) 고려할 수 있으며 물질에 따라 상대적인 안정성이 달라진다. GaS는 ${\beta}-type$이 가장 안정하다고 알려져 있다. 이 연구에서는 GaS의 층수를 4층까지 쌓으며, ${\beta}$와 ${\varepsilon}$의 stacking sequence의 모든 경우를 다루어 van der Waals interaction을 고려한 LCAO-DFT 제일원리 계산을 수행하였다. 그 결과를 원자구조의 변화, 에너지 안정성, 전자구조의 변화로 나누어 분석하였다. TL 층이 많을수록 TL의 thickness가 감소하고 더 높은 에너지 안정성을 나타냈다. 또한 stacking sequence를 고려하였을 때 ${\varepsilon}$ stacking을 한 결과가 더 안정한 에너지가 나왔다. 이후 ${\varepsilon}$ stacking을 하였을때의 전자구조 변화를 energy band와 projected density of states를 이용해 관찰하였다.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.10
• /
• pp.1715-1719
• /
• 2007

New bispsoralen derivatives 5-10, 8-MOP-NHCO(CH2)nCONH-8-MOP (BPSBA-Cn, n = 0, 1, 2, 3, 4 and 5) in which 5 position of an 8-methoxypsoralen (8-MOP) is linked by various lengths of bisamide polymethylene chain to 5 position of the other 8-MOP, have been synthesized by the amidation of 5-amino-8-methoxypsoralen (12) with α,ω-alkanoyl dichloride. Photophysical properties of their derivatives including π?π stacking interaction between the two aromatic moieties were investigated by UV absorption and fluorescence emission spectra. Efficient ring-ring stacking interactions have been observed in BPSBA-C4 (9) from the percent hypochromism (%H) of the models.

• Applied Microscopy
• /
• v.42 no.3
• /
• pp.151-157
• /
• 2012

The microstructure of various shapes of stacking fault pyramids (SFPs) formed in multiple implant/anneal Separation by Implanted Oxygen (SIMOX) material were investigated by plan-view and cross-sectional transmission electron microscopy. In the multiple implant/anneal SIMOX, the defects in the top silicon layer are confined at the interface of the buried oxide layer at a density of ${\sim}10^6\;cm^{-2}$. The dominant defects are perfect and imperfect SFPs. The perfect SFPs were formed by the expansion and interaction of four dissociated dislocations on the {111} pyramidal planes. The imperfect SFPs show various shapes of SFPs, including I-, L-, and Y-shapes. The shape of imperfect SFPs may depend on the number of dissociated dislocations bounded to the top of the pyramid and the interaction of Shockley partial dislocations at each edge of {111} pyramidal planes.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.12
• /
• pp.3591-3596
• /
• 2013

The enantioselective aza-Morita Baylis Hillman reaction of nitroalkene and N-tosylimine catalyzed by thiourea-tertiary amine has been investigated using density functional theory. Enantioselectivity is dominated by the cooperative effect of non-covalent and weak covalent interactions imposed by different units of catalyst. As Lewis base, the tertiary amine unit activates nitroalkene via weak covalent bond. The weak covalent interaction orients the reaction in a major path with smaller variations of this bond. The aromatic ring unit activates N-tosylimine via ${\pi}-{\pi}$ stacking. The non-covalent interaction selects the major path with smaller changes of the efficient packing areas. Thiourea unit donates more compact H-bonded network for species of the major path. The calculated ee value in xylene solution phase (97.6%) is much higher than that in N,N-Dimethylformamide (27.2%). Our conclusion is also supported by NBO analysis.

• Bulletin of the Korean Chemical Society
• /
• v.22 no.6
• /
• pp.575-580
• /
• 2001

Intramolecular ring-ring interactions in the model compounds, $8-methoxypsoralen-CH_2O(CH_2)n-adenine(MOPCH_2OCnAd$, n=2, 3, 5, and 6) in which 5' position of 8-methoxypsoralne (8-MOP) is linked by different polymethylene bridges to N9 of adenine, have been investigated by hypochromism measurements. Efficient ring-ring stacking interactions have been observed in $MOPCH_2CO2Ad$ (7) from the percent hypochromism(%H) and fluorescence spectra of the models and a reference molecule. The 8-methoxyposralen-adenine systems have shown stronger ring-ring stacking interaction than the psoralen-adenine system.

• Proceedings of the Korean Society of Precision Engineering Conference
• /
• 2003.06a
• /
• pp.1402-1405
• /
• 2003

The main object of this study was evaluated by the delamination damage for fiber stacking angle. Therefore, this work need to compare the shape of delamination for a different fiber stacking angie. So this study uses a method of fatigue test which was created [0]$_2$,[+45]$_2$[90]$_2$. The extension of the delamination zone formed between aluminium alloy and glass fiber-adhesive layer were measured by an ultrasonic C-scan image. As a result, the shapes of delamination zone don't depend upon the crack propagation. We could know that the delamination zone grew interaction between stress flow of fiber layer and crack driving force. Hence, the existing study were applied to the stress transfer, fiber bridging effect, delaminantion growth rate should need to the develop useful factor because of change of fiber stacking angle.

• Journal of the Korean Chemical Society
• /
• v.31 no.4
• /
• pp.295-300
• /
• 1987

Spectroscopic studies have been carried out on the metachromatic behavior of methylene blue(MB) and acridine orange(AO) in the presence of chondroitin sulfate A(CSA) and chondroitin sulfate C(CSC). The characteristic changes of the meta-band with the changes of P/D value are discussed in terms of the stacking theory. Quantitative studies on the stacking effect are made to calculate the number of bound molecules of dye per unit molecule of the polyanion. The result shows that MB has stronger stacking effect than AO. A stacking model and the dimension of the bound dyes on the surface of the polyanion are proposed, on the basis of the dimer model of planar aromatic dyes and the most stable conformation of the CSA chain. The model is found to be reasonable in accordance with the experimental results.

• Journal of the Korean Chemical Society
• /
• v.34 no.3
• /
• pp.267-279
• /
• 1990

The adsorption mechanisms of phenols on XAD-2 and XAD-7 resins were studied by using the distribution coefficient(log Kd) measured in the optimum adsorption conditions. It was observed that the Langmuir adsorption isotherm, indicating a molecular size-dependent adsorption, was appropriate for characterizing the adsorption behaviors of phenols on XAD-2 and XAD-7 resins. The adsorption energies of phenols on XAD resins were calculated by Lennard-Jones potential equation. In the calculation of the adsorption energy, the molecular radii and dipole moments of the resins and phenols were calculated by their van der Waals volumes and Debye equation, respectively. The stacking factor (F) were determined from the radio of the equilibrium distance to the stacking distance of molecules. In order to explain the adsorption energy calculated from the stacking factor it was compared with the adsorption enthalpy for each of phenols which was experimentally determined by batch adsorption shake method. It was observed that the adsorption enthalpy of phenolate ions on the XAD resins was likely to be more seriously affected by dispersion interaction than by a dipole or a charge interaction.