• Bulletin of the Korean Chemical Society
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• 제24권7호
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• pp.961-966
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• 2003

A quantum-chemical study of conformations and electronic structures of polyheterocyclic derivatives with vinylenediheteroatom substituents at the 3- and 4-positions was performed to search for novel blue-lightemitting conjugated polymers. Conformational potential energy curves of the polymers were constructed as a function of the helical angle (a) through semiempirical Hartree-Fock band calculations at the Austin model 1 level. It is found that poly(3,4-vinylenedioxythiophene) possesses a quite flat curve in the range of α = 51.4°- 120°. Replacing S atoms for O atoms greatly increases repulsion between the neighboring units, and thereby the units become perpendicular to one another. Because of the hydrogen bonding between O and NH, poly(3,4- vinylenedioxypyrrole) is predicted to be anti-coplanar and poly(3,4-vinylenediaminofuran) to be nearly anticoplanar. According to the modified extended Huckel band calculations, the HOMO-LUMO gaps (HLGs) of the polymers, unless the polymer chains are twisted, are close to or slightly smaller than those of their respective mother polymers. Among the polymers, poly(3,4-vinylenedioxythiophene) is presumed to be the most probable candidate for a blue-light emitter because its HLG is within the range of the electronic requirement for blue-light emitters.

• Bulletin of the Korean Chemical Society
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• 제20권1호
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• pp.42-48
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• 1999

We have performed a quantum-chemical investigation on the conformations and electronic properties of a variety of methoxy-substituted poly(p-phenylenevinylenes) (PPVs) to elucidate the effects of alkoxy substitution. Geometrical parameters for the polymers were fully optimized through Austin Model I (AM I) semi-empirical Hartree-Fock (HF) band calculations. Electronic properties of the polymers were obtained by applying the AM I optimized structures to the modified extended Huckel method. To confirm validity of the AM I conformational results, we also carried out ab initio HF calculations with the 6-31G (d) basis set for a variety of methoxy-substituted divinylbenzenes. It is found that the potential energy surfaces of alkoxy-substituted PPVs are quite shallow around the planar conformations, suggesting that the prepared films possess a variety of conformations with different torsion angle in the solid state, depending on the synthetic conditions. When two alkoxy groups are concurrently substituted at the adjacent sites in the phenylene ring, these groups are subject to rotating around the C(sp2)-O bonds by 70-80° to avoid the strong steric repulsion between them. Consequently, the overlap between the π-type p orbital of oxygen and the π molecular orbitals of the polymer decreases. This leads to a wide gap and a high oxidation potential for tetramethoxy-substituted PPV, compared to those of dialkoxy-substituted PPV.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2009년도 9th International Meeting on Information Display
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• pp.169-172
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• 2009

We developed ultra-accelerated quantum chemical molecular dynamics and characterization simulators for study and design of plasma display panel (PDP) related materials. By use of these simulators, realistic structure of PDP materials is drawn on the computer. Furthermore, based on the structures, various properties such as secondary electron emission coefficient are successfully evaluated. In this report, we will discuss the theoretical secondary electron emission coefficient for several protecting layer materials and the effect of surface structure on the properties based on the result of atomistic simulations.

• Bulletin of the Korean Chemical Society
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• 제22권4호
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• pp.388-394
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• 2001

Quantitative Structure-Activity Relationship (QSAR) have been established of 57 fluorovinyloxyacetamides compounds to correlate and predict EC50 values. Genetic algorithm (GA) and multiple linear regression analysis were used to select the descriptors and to generate the equations that relate the structural features to the biological activities. This equation consists of three descriptors calculated from the molecular structures with molecular mechanics and quantum-chemical methods. The results of MLR and GA show that dipole moment of z-axis, radius of gyration and logP play an important role in growth inhibition of barnyard grass.

• Korean Chemical Engineering Research
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• 제59권3호
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• pp.450-454
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• 2021

현재, 감마 핵종 분석은 주로 무기섬광체 또는 반도체 검출기를 활용하여 여러 분야에 사용되고 있다. 이러한 검출기는 분해능이 좋지만 크기가 제한적이며, 가공성이 낮고 경제성이 플라스틱 섬광체보다 낮다. 따라서, 나노물질인 양자점과 플라스틱섬광체의 장점을 이용하여 양자점 나노물질 기반 플라스틱 섬광체를 개발하였다. 가장 많이 활용되고 있는 Cd계열 물질인 CdS/ZnS 양자점을 플라스틱 매트릭스에 교반하여 제작하였으며, 이를 ⁶⁰Co핵종 대상 계측 실험을 하여 상용플라스틱 섬광체의 성능과 비교 분석하였다. 상용플라스틱 섬광체 대비 CdS/ZnS 양자점 기반 플라스틱 섬광체가 20~30% 높은 효율을 보였다. 이는 의료분야뿐만 아니라 원자력 해체분야에서도 방사능 분석기로 활용 가능할 것으로 판단된다.

• 청정기술
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• 제16권4호
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• pp.292-296
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• 2010

황화납(PbS)을 감응물질로 하는 양자점 감응형 태양전지를 제작하고 효율을 측정해 보았다. 기판에 산화아연(ZnO) 나노선을 기른 후 SILAR(Successive ionic layer adsorption and reaction)법으로 PbS 양자점을 합성하고 이를 주사전자현미경(SEM), X-선 회절(XRD)을 통해 확인하였다. SILAR를 통해서 형성된 나노이종구조는 PbS 나노입자들이 ZnO 나노선 위에 균일하게 성장한 것을 확인할 수 있었다. 본 실험에서 PbS을 이용한 양자점 감응형 태양전지의 최고 효율은 one sun에서 0.075%로 나타났으며, 이는 기존의 다른 감응 물질에 비해 비교적 낮은 효율을 나타내었다. 이러한 요인으로는 i) ZnO와 PbS의 밴드갭 배열이 Type-I 형을 이룰 수 있는 가능성, ii) 다양한 크기의 밴드갭을 가지는 PbS에 의한 전자이동 방해 효과, iii) 전해질에 의한 PbS의 안정성 저하 등의 이유를 생각해 볼 수 있으며, 이를 해결하기 위해서는 PbS의 크기분포 조절과 새로운 전해질에 대한 연구가 향후 필요할 것으로 생각된다.

• Bulletin of the Korean Chemical Society
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• 제9권1호
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• pp.17-21
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• 1988

A mechanistic study on the chemiluminescence resulting from the reaction between bis(2,4,6-trichlorophenyl)oxalate(TCPO) and hydrogen peroxide in the presence of fluorescent polycyclic aromatic hydrocarbons in a viscous phthalate medium has been conducted. The rate determining step, decay rate constants, and relative quantum efficiencies yielded by varying the concentration of reagents generally support an existing mechanism. However, a reaction between TCPO and sodium salicylate was not observed.

• Bulletin of the Korean Chemical Society
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• 제7권2호
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• pp.97-99
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• 1986

Calculated ionization potential, electron affinity, electron density and bond order of some thiophene derivatives have been obtained and correlated with the inhibition of corrosion produced by these substances as evaluated by polarization curves. It is apparent that such quantities as the electron density or ionization potential play an important role. The calculation was carried out by the Extended Huckel method for the series of substituted thiophene derivatives.

• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.315-326
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• 2010

This study examined the overlapping resonances in the systems involving 1 open and 2 closed channels using the phase-shifted version of multichannel quantum-defect theory (MQDT). The results showed that 21 patterns for the q reversals in the autoionization spectra are possible depending on the relative arrangements of the two simple poles and roots of the quadratic equations. Complete cases could be generated easily using the q zero planes determined using only 3 asymmetric spectral line profile indices. The transition of the spectra of the coarse interloper Rydberg series from the lines into a structured continuum by being dispersed onto the entire Rydberg series was found. The overall behavior of the time delays was found to be governed by the dense Rydberg series, which is quite different from the one of the autoionization cross sections that is governed by an interloper, indicating that different dynamics prevail for them. This is in contrast to the two channel system where both quantities behave similarly. The dynamics obtained in the presence of overlapping resonances is as follows. The absorption process is instant and dominated by a transition to the interloper line. This process is followed by rapid leakage into the dense Rydberg series, which has a longer residence time before ionization than that of the interloper state. This is because the orbiting period is proportional to $\upsilon^3$ so that an excited electron has a shorter lifetime in the interloper state belonging to a lower member of the Rydberg series.

• Bulletin of the Korean Chemical Society
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• 제34권6호
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• pp.1727-1734
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• 2013

Synthesis and characterization of some novel symmetric bis-azospiropyrans are reported in this study. These bis-azospiropyrans are bifunctional chromophores with two spiropyrans linked by a bis-azo extended aromatic system that produce more color strength (large molar absorption coefficient in mero forms) due to appending two azospiropyran chromophores on one molecule. Comparing to the molar absorption coefficients of the conventional spiropyran chromophores (${\varepsilon}=0.31{\times}10^4\;M^{-1}{\cdot}cm^{-1}$) and mono-azospiropyran chromophores ($1.35{\times}10^4\;M^{-1}{\cdot}cm^{-1}$), the novel synthesized photochromes showed astonishingly increased molar absorption coefficients ($2.3-3.8{\times}10^4\;M^{-1}{\cdot}cm^{-1}$) at the same conditions. Such high molar absorption coefficients confers high sensitivity to light and more color intensity of mero form, that leads to improvement of their light sensitivity and better discrimination of spiro (OFF) form from mero (ON) ones in molecular switches. The structures were deduced from their MS, FT-IR, and $^1H$-NMR spectroscopic data and CHN analysis. All the synthesized photochemically bifunctional compounds revealed fluorescent emission in their colorless form which was faded out after exposing to UV light. Fluorescence quantum yield values of the mero forms were 0.25-0.81 and two high fluorescence quantum yield values (0.60 and 0.81) were found in these series.