• 대한화학회지
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• 제63권5호
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• pp.352-359
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• 2019

The most important parameter of organic molecules for energy harvesting application focuses mainly on their band gap (HOMO-LUMO). In this report, we synthesized differently substituted 1,3,5-triazine based organic molecule which on future processing can be used in organic electronics like solar cells and OLED's. The energy gap of the synthesized novel analogue was calculated using cyclic voltammetry, UV-Visible spectroscopy and compared with density functional theory (DFT) studies.

• Bulletin of the Korean Chemical Society
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• 제29권6호
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• pp.1141-1148
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• 2008

Geometry optimizations and electronic structure calculations are reported for meso-tetraphenyl porphyrin (TPP) and a series of meso-substituted catecholic porphyrins (KP99150, KP99151, KP99152, KP99153, and KP99090) using density functional theory (DFT). The calculated B3LYP//RHF bond lengths are slightly longer than those of LSDA//RHF. The calculated electronic structures clearly show that TPP and meso-catecholic group contribute to π-electron conjugation along porphyrin ring for HOMO and LUMO, significantly reduced the HOMO-LUMO gap. The wavelength due to B3LYP energy gaps is favored with experimental value in Soret (B), and LSDA energy gaps are favored with experimental value in visible bands (Q). The electronic effect of the catecholic groups is to reduced energies of both the HOMOs and LUMOs. However, the distortion of porphyrin predominantly raises the energies of the HOMOs, so the net result is a large drop in HOMO and smaller drop in LUMO energies upon meso-substituted catecholic group of the porphyrin macrocycle as shown in KP99151 and KP99152 of Figure 5(a). These results are in reasonable agreement with normal-coordinate structural decomposition (NSD) results. The HOMO-LUMO gap is an important factor to consider in the development of photodynamic therapy (PDT).

• 대한화학회지
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• 제40권7호
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• pp.483-491
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• 1996

Cyclopentadiene과 exo-cyclic 이중결합을 가진 5각고리 화합물간의 Diels-Alder반응을 PM3 방법을 이용하여 연구하였다. Dienophile의 종류가 바뀌어도 전이상태의 구조는 커다란 변화를 나타내지 않았다. 반면에 dienophile의 exocyclic C(=O)-R 결합의 회w전에 의하여 나타나는 두 conformer들은 서로 다른 생성물을 얻을 수 있었으며, 이들의 반응성을 FMO들의 energy gap을 이용하여 설명하였다. 반면에 dienophile의 접근방향에 따른 exo, endo경로의 선택성을 살펴보기 위하여 전이상태에서의 deformation enerhy와 활성와 에너지간의 상관관계를 살펴보았다. 반응의 최저 에너지 경로를 Curtin-Hammett principle을 사용하여 논의 하였다.

• 공업화학
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• 제30권1호
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• pp.81-87
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• 2019

에너지화 열가소성 탄성체 제조에 사용될 수 있는 새로운 계열의 glycidyl azide polymer (GAP)을 모색하기 위해 전구체인 poly(epichlorohydrin) (PECH)에 친핵체인 아지드기와 알콕시 및 알킬 아민을 도입하여 4가지 GAP copolymer polyol을 합성하고 물성에 대하여 고찰하였다. 이 GAP copolymer 합성반응은 이종의 친핵체를 1단계 반응으로 동시에 치환하여 미반응 sodium azide가 남지 않는 친환경적이며 효율적인 합성법으로 평가할 수 있다. 역개폐 짝풀림(inverse gated decoupling) $^{13}C$ NMR 분석법과 Fourier transform infrared (FT-IR) 분석법으로 상대적 치환율을 정량적으로 분석하였으며 반응 진행도를 모니터링 하였다. 합성된 GAP copolymer의 유리전이온도와 분자량은 differential scanning calorimetry (DSC)와 gel permeation chromatography (GPC)로 분석하였다. 합성된 poly($GA_{0.8}-butoxide_{0.2}$), poly($GA_{0.7}-n-butylamine_{0.3}$), poly($GA_{0.7}-dipropylamine_{0.3}$), poly($GA_{0.7}-morpholine_{0.3}$)의 유리전이온도는 $-39^{\circ}C$에서 $-26^{\circ}C$ 범위의 값을 나타내었다.

• 대한화학회지
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• 제47권4호
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• pp.376-390
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• 2003

본 연구는 초등학교 자연교과서, 중등학교 과학교과서 및 대학의 일반화학 교재에 있는 화학반응 관련개념의 연계성을 고찰하였다. 화학반응에 관한 19개의 주제를 선정하여 각 주제별로 학교 급별에 따른 선행학습과 후속학습 간의 연계정도를 준거 기준에 따라 분석하였다. 연계성 판별을 위하여 5가지 준거를 수립하여 분석한 결과 초등학교에서 중학교 과정의 연계는 양호하였다. 그러나 중학교에서 고등학교 과정의 연계는 격차의 비율이 크게 나타났으며, 고등학교에서 대학으로의 연계는 반복과 격차의 비율이 높은 것으로 나타났다. 이 분석결과를 이용하여 화학반응에 대한 새로운 교과내용 구조도를 제시하였다.

• Membrane and Water Treatment
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• 제5권2호
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• pp.109-122
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• 2014

Polyvinylidene fluoride (PVDF) hollow fiber membrane is widely used for water treatment. However, the weak mechanical strength of PVDF limits its application. To enhance its tensile strength, a double-layer composite hollow fiber membrane, with PVDF and polyetherimide as the external and inner layers, respectively, was successfully prepared through phase inversion technique. The effects of additive content, air gap distance, N,N-dimethyl-acetamide content in the inner core liquid, and the temperature of external coagulation bath on the membrane structure, permeation flux, rejection, tensile strength, and porosity were determined. Experimental results showed that the optimum preparation conditions for the double-layer composite hollow fiber membrane were as follows: PEG-400 and PEG-600, 5 wt%; air gap distance, 10 cm; inner core liquid and the external coagulation bath should be water; and temperature of the external coagulation bath, 40 C. A single layer PVDF hollow fiber membrane (without PEI layer) was also prepared under optimum conditions. The double-layer composite membrane remarkably improved the tensile strength compared with the single-layer PVDF hollow fiber membrane. The permeation flux, rejection, and porosity were also slightly enhanced. High-tensile strength hollow fiber PVDF ultrafiltration membrane can be fabricated using the proposed technique.

• 방사성폐기물학회지
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• 제5권1호
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• pp.79-84
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• 2007

처분장에서 지하수로 쉽게 유출될 수 있는 방사성 핵종들의 양을 예측하기 위하여 국내 PWR 사용후핵연료 팰렛들의 갭(gap) 및 입계에 있는 용해성 원소들의 재고량을 측정하였다. 연소도가 $45{\sim}66$ GWD/MTU를 갖는 연료봉에서 얻은 펠렛들에서 세슘의 갭 재고량이 $0.85{\sim}1.7%$M로 나타났으며, 이는 핵분열 생성기체 유출률의 $1/6{\sim}1/3$에 해당하였다. 그러나 핵분열 생성기체 유출 률이 1%이하인 연료봉에서 취한 40 GWD/MTU이하의 연소도를 갖는 펠렛들의 경우, 세슘의 갭 재고량들을 핵분열 생성기체 유출률과 연관시키기는 곤란하였다. 갭 및 입계내 스트론튬의 재고량은 동일 연료봉내 펠렛에서는 크게 다르지 않았으며, 요오드의 갭 재고량은 핵분열 생성기체 유출률보다 작거나 유사한 값을 갖는 것으로 평가되었다.

• 대한화학회지
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• 제60권3호
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• pp.194-202
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• 2016

Two conjugated semiconducting copolymers consisting of 4,7-bis(4-(2-ethylhexyl)-2-thiophene)-2,1,3-benzothiadiazole (DTBT) and benzo[1,2-b:4,5-b']dithiophene with 5-(2-ethylhexyl)-2,2'-bithiophene (BDTBT) or 5-(2-ethylhexylthio)- 2,2'-bithiophene (BDTBT-S) were designed and synthesized as donor materials for organic photovoltaic cells (OPVs). Alkylthio-substituted PBDTBT-S-DTBT showed a higher hole mobility and lower highest occupied molecular orbital (HOMO) energy level (by 0.08 eV) than the corresponding alkyl-substituted PBDTBT-DTBT. An OPV fabricated using PBDTBT-S-DTBT showed higher V_OC and J_SC values of 0.83 V and 7.56 mA/cm², respectively, than those of a device fabricated using PBDTBT-DTBT (0.74 V) leading to a power conversion efficiency of 2.05% under AM 1.5G 100 mW/cm² illumination.

• Molecular & Cellular Toxicology
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• 제1권3호
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• pp.143-148
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• 2005

This review aims to show that industrial sustainable chemistry, minimizing or reducing the ecological impacts by the chemicals, is not an emerging trend, but is already a reality through the application of 'White Biotechnology' such as 'green' chemistry and engineering expertise. A large number of current industrial case studies are presented, as well as new developments from the chemical industry. The case studies cover new chemistry, new process design and new equipment. By articulating the requirements for industrial application of sustainable chemistry, this review also seeks to bridge any existing gap between academia and industry regarding the R & D and engineering challenges needed to ensure green chemistry research enables a more sustainable future chemical industry considering eco-toxicological impacts.

• Bulletin of the Korean Chemical Society
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• 제29권5호
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• pp.939-942
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• 2008

Photoelectrochemical deposition of CdZnSe thin films on the Se-modified Au electrode using electrochemical quartz crystal microgravimetry (EQCM) and voltammetry is described. Corrosion of pre-deposited Se electrodes by illumination at a fixed potential resulted in $Se^{2-}$ species, which was manifest from the EQCM frequency changes. $Se^{2-}$ species generated from the photocorrosion reacted with $Cd^{2+}$ and $Zn^{2+}$ ions in the electrolyte to form CdZnSe films on the Au electrode. The effect of electrolyte composition on the composition and band gap of CdZnSe films was studied in detail. Also, photoelectrochemistry, EDX, Raman spectroscopy were used for the characterization of CdZnSe thin films.