• Bulletin of the Korean Chemical Society
• /
• 제24권11호
• /
• pp.1671-1674
• /
• 2003

The effects of amine donors ($a:NH_2,\;b:NMe_2,\;c:NMePh,\;d:NPh_2$) and conjugation length on the molecular hyperpolarizabilities of a series of dipolar molecules have been theoretically investigated by using CPHF/6-31G method. The first hyperpolarizabilities (${\beta}$) of p-nitrobenzene derivatives increase with the donor in the order, $NH_2\;<\;NMe_2\;<\;NMePh\;<\;NPh_2$, whereas slightly different order is observed in more conjugated derivatives, i.e., $NH_2\;<\;NPh_2\;<\;NMe_2\;<\;NMePh$. The result has been attributed to the extent of charge transfer and torsion angle. Moreover, the results show that "non-traditional" ${\pi}$-conjugation effect exists in small compounds and decreases as the conjugation length between donor and acceptor increases.

• Bulletin of the Korean Chemical Society
• /
• 제28권3호
• /
• pp.397-402
• /
• 2007

Restenosis after percutaneous coronary intervention (PCI) continues to be a serious problem in clinical cardiology. To solve this problem, drug eluting stents (DES) with antiproliferative agents have been developed. Variable local drug delivery systems in the context of stenting require the development of stent manufacture, drug pharmacology and coating technology. We have worked on a system that integrates electrophoretic deposition (EPD) technology with the polymeric nanoparticles in DES for local drug delivery and a controlled release system. The surface morphology and drug loading amount of DES by EPD have been investigated under different operational conditions, such as operation time, voltage and the composition of media. We prepared poly-D,L-lactide-co-glycolic acid (PLGA) nanoparticles embedded with curcumin, which was done by a modified spontaneous emulsification method and used polyacrylic acid (PAA) as a surfactant because its carboxylic group contribute negative charge to the surface of CPNPs (?53.5 ± 5.8 mV). In the process of ‘trial and error' endeavors, we found that it is easy to control the drug loading amount deposited onto the stent while keeping uniform surface morphology. Accordingly, stent coating by EPD has a wide application to the modification of DES using various kinds of nanoparticles and drugs.

• Applied Science and Convergence Technology
• /
• 제23권6호
• /
• pp.351-356
• /
• 2014

The electronic structure at organic-organic interface gives essential information on device performance such as charge transport and mobility. Especially, the molecular orientation of organic material can affect the electronic structure at interface and ultimately the device performance in organic photovoltaics. The molecular orientation is examined by the change in ionization potential (IP) for metal phthalocyanines (MPc, M=Zn, Cu)/fullerene ($C_{60}$) interfaces on ITO by adding the CuI templating layer through ultraviolet photoelectron spectroscopy measurement. On CuPc/$C_{60}$ bilayer, the addition of CuI templating layer represents the noticeable change in IP, while it hardly affects the electronic structure of ZnPc/$C_{60}$ bilayer. The CuPc molecules on CuI represent relatively lying down orientation with intermolecular ${\pi}-{\pi}$ overlap being aligned in vertical direction. Consequently, in organic photovoltaics consisting of CuPc and $C_{60}$ as donor and acceptor, respectively, the carrier transport along the direction is enhanced by the insertion of CuI templaing layer. In addition, optical absorption in CuPc molecules is increased due to aligned transition matrix elements. Overall the lying down orientation of CuPc on CuI will improve photovoltaic efficiency.

• Rapid Communication in Photoscience
• /
• 제4권1호
• /
• pp.22-24
• /
• 2015

A new trinuclear complex $[Ru(TPrPc)(CO)]_2[Ru(pytpy)_2](PF_6)_2$ (TPrPc = 2,7,12,17-tetra-n-propylporphycenato dianion and pytpy = 4'-(4-pyridyl)-2,2':6',2"-terpyridine) has been synthesized and characterized as the first example of a discrete molecular wire containing metalloporohycenes as a building block. The trinuclear complex shows multiple-step redox behavior in 0.1 M n-$Bu_4NPF_6$-dichloromethane. The mononuclear $[Ru(pytpy)_2]^{2+}$ precursor shows emission at 640 nm (deaerated acetone, 298 K) upon illumination at the metal-to-ligand charge transfer (MLCT) band at 495 nm, but the trinuclear molecular wire is found to be non-emissive upon photoexcitation at the central $[Ru(pytpy)_2]^{2+}$ entity, indicating an efficient quenching ability of the axially-linked, ruthenium(II)-porphycene chromophores in an intramolecular fashion.

• Journal of Electrochemical Science and Technology
• /
• 제10권1호
• /
• pp.61-68
• /
• 2019

Well aligned $SnO_2$-doped ZnO nanorods were prepared by single step or 2-step electrochemical depositions in a mixture solution of zinc nitrate hexahydrate, ammonium hydroxide solution and 0.1 M tin chloride pentahydrate. The morphologies of electrochemically deposited $SnO_2$-doped ZnO were transformed from plain (or network) structures at low reduction potential to needles on hills at high reduction potential. Well aligned ZnO was prepared at intermediate potential ranges. Reduction reagent and a high concentration of Zn precursor were required to fabricate $SnO_2$ doped ZnO nanorods. When compared to results obtained by single step electrochemical deposition, 2-step electrochemical deposition produced a much higher density of nanorods, which was ascribed to less potential being required for nucleation of nanorods by the second-step electrochemical deposition because the surface was activated in the first-step. Mechanisms of $SnO_2$ doped ZnO nanorods prepared at single step or 2-step was described in terms of applied potential ranges and mass-/charge- limited transfer.

• Genomics & Informatics
• /
• 제2권3호
• /
• pp.121-125
• /
• 2004

The purpose of this study was to investigate the use of decision tree for the classification of antimicrobial peptides. The classification was based on the activities of known antimicrobial peptides against common microbes including Escherichia coli and Staphylococcus aureus. A feature selection was employed to select an effective subset of features from available attribute sets. Sequential applications of decision tree with 17 nodes with 9 leaves and 13 nodes with 7 leaves provided the classification rates of $76.74\%$ and $74.66\%$ against E. coli and S. aureus, respectively. Angle subtended by positively charged face and the positive charge commonly gave higher accuracies in both E. coli and S. aureusdatasets. In this study, we describe a successful application of decision tree that provides the understanding of the effects of physicochemical characteristics of peptides on bacterial membrane.

• Journal of Microbiology and Biotechnology
• /
• 제28권9호
• /
• pp.1573-1579
• /
• 2018

Transcriptional gene silencing is regulated by the chromatin structure, which is by various factors including histones. Saccharomyces cerevisiae contains transcriptionally silenced regions such as telomeric regions and hidden mating (HM) loci. The positively-charged amino acids on the histone H4 tail were reported to be critical for the telomeric silencing in yeast, by interacting with Dot1, a specific methyltransferase for the $79^{th}$ lysine on histone H3. However, Dot1 did not affect gene silencing within HM loci, but whether the positively-charged amino acids on the H4 tail affect HM silencing has not been defined. To elucidate the function of the H4 tail on HM silencing, we created several MATa-type yeast strains bearing the substitution of arginine with alanine or lysine on the histone H4 tail and checked the sensitivity of MATa-type yeast to alpha pheromone. The arginine point mutants substituted by alanine (R17A, R19A, and R23A) did not show sensitivity to alpha pheromone, but only two arginine mutants substituted by lysine (R17K and R19K) restored the sensitivity to alpha pheromone-like wild type. These data suggested that the basic property of arginine at $17^{th}$ and $19^{th}$ positions in the histone H4 tail is critical for maintaining HM silencing, but that of the $23^{rd}$ arginine is not. Our data implicated that the positive charge of two arginine residues on the histone H4 tail is required for HM silencing in a manner independent of Dot1.

• 농약과학회지
• /
• 제8권4호
• /
• pp.265-271
• /
• 2004

제초제 flumioxazine의 가수분해 반응성을 분자 궤도(MO)론적으로 검토한 결과, pH 5.0 이하의 산성에서는 $A_{AC}1$형의 반응 메커니즘으로 1,2-dicarboximino group의 carbonyl oxygene 원자$(O_{21})$에 대하여 hydronium ion $(H_3O^+)$에 의한 양성자화$(SH^+)$가 일반 산-촉매반응(general acid catalysis)에 따른 전하조절(charge-control) 반응이 일어난다. pH 8.0이상의 염기성에서는 $B_{AC}2$형의 반응 메커니즘으로 hydroxide anion $(OH^-)$에 의한 특정 염기-촉매반응(specific base catalysis)에 따른 궤도조절(orbital-control) 반응이 일어난다. 그리고 pH $5.0\sim8.0$ 사이에서 두 반응은 경쟁적으로 일어나 친핵성 첨가-제거반응$(Ad_{N-E})$으로 진행된다.

• 펄프종이기술
• /
• 제43권2호
• /
• pp.77-82
• /
• 2011

The changes in the wet pressing response of old corrugated container(OCC) stock depending on the beating treatment and the addition of polymer aids were investigated with laboratory roll press instrument. Two types of polymer aids, such as high molecular weight polymer with low charge density and low molecular weight polymer with high charge density, were applied in this study. The more beaten OCC stock showed the lower dryness after wet pressing. The addition of polymer aids had great influences on the wet pressing efficiency and paper properties. The dryness after wet pressing was increased by the addition of polymer aids, but the pattern of changes in dryness were different depending on the type of polymer and the properties of stock. The higher molecular weight polymer aids showed the greater increase in the dryness. The properties of paper such as air permeability, bulk, formation, tensile strength were also greatly affected by the addition of polymer aids.

• 대한화학회지
• /
• 제40권4호
• /
• pp.264-272
• /
• 1996

ASED-MO(Atom Superposition and Electoron Delocalization-Molecular Orbtal)이론을 이용하여 Pt(lll)과 ${\upsilon}-Al_2O_3$(III) 표면 모델에 대한 계면간 결합 세기에 관해 연구하였다. $Al^{3+}$의 환원 정도가는 알루미나 뭉치(cluster)에 대한 산소와 알루미늄의 비에 따라 달라진다. $Al^{3+}$의 환원 정도가 크면 클수록 Pt 원소들에 대해 강한 결합 에너지를 가진다. 산소로 덮인 ${\gamma}-Al_{20}_3$(III) 표면과 Pt 계면간 결합이 매우 약하지만 백금의 산화 조건에서의 결합은 매우 강하다. 백금 표면에서 부분적으로 빈 O-2p 띠(band)와 $Al^{3+}$ dangling surface orbital로 전하가 이동하는 전하이동(charge transfer) 메카니즘에 의해 백금과 알루미나 계면간 결합은 가능하다.