• Journal of the Korean Chemical Society
• /
• v.45 no.3
• /
• pp.207-212
• /
• 2001

DFT calculations have been performed on several substituted 1,4-diaza-1,3-butadienes (1,4-DABs) with electron donating and withdrawing groups at the terminal two nitrogens to investigate the reactivity of Diels-Alder reaction with acrolein. The calculated FMO (Frontier Molecular Orbital) energies for the optimized 1,4-disubstituted-1,4-DABs have been used to explain both normal and inverse electron demand Diels-Alder reactions. It is shown that the electron donating and withdrawing substituents lead to the normal(HOMO diene controlled) and inverse electron demand (LUMO diene controlled) Diels-Alder reactions, respectively.

• Proceeding of EDISON Challenge
• /
• 2013.04a
• /
• pp.77-88
• /
• 2013

The computational study on the fluoride ion binding with bis(bora)calix[4]arene has been performed using density functional theory and ONIOM model. The computed structure and fluorescent behavior of bis(bora)calix[4]arene was corresponded to experiment value. The binding energy for fluoride anion is computed to be 28.05kJ/mol in the chloroform solution. We also predicted that this sensing mechanism is only valid for fluoride ion in halogens. By analyzing molecular orbitals, binding with fluoride ion reduces energy differences between HOMO and LUMO, which leads to fluorescent sensing.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2012.08a
• /
• pp.235-235
• /
• 2012

We investigated the energy levels of valence region at the planar junction of poly (3-hexylthiophene) (P3HT) and C61-butyric acid methylester (PCBM) using ultraviolet photoemission spectroscopy (UPS) with ultra high vacuum. These are the most widely used materials for bulk heterojunction (BHJ) organic solar cells due to their high efficiency. In order to make the planar junction, we carried out the electrospray vacuum deposition (EVD) of PCBM onto spin-coated P3HT in high vacuum conditions (${\sim}10^{-5}-10^{-6}$). The planar junction interface exhibited 0.71 eV for the offset between P3HT HOMO and PCBM LUMO, which is different from the gap (0.85 eV) of individual values and is closer to the open circuit voltage of solar cells fabricated with the same material combination.

• Journal of the Korean Chemical Society
• /
• v.39 no.9
• /
• pp.741-748
• /
• 1995

Various catechol derivatives inhibiting 5-lipoxygenase were studied with theoretical calculations and QSAR study. It was hypothesized that receptor site model could accept the active site of the catechol derivatives. The molecular length, molecular surface area, C5 net charge, HOMO/LUMO energy, van der Waals surface area and volume were used as variables to find the relationships between activity and physicochemical parameters.

• YAKHAK HOEJI
• /
• v.33 no.2
• /
• pp.87-100
• /
• 1989

Salicylic acids as anti-inflammatory agents were analyzed by ab initio, quantum chemical methods to study the possible modes of binding to the receptor. As the result of multiple regression analysis of reactivity indices and interpretation of normalized frontier orbital charges of drugs, potency seems to be related to energy of HOMO and LUMO at the 5 position of benzene ring, and in the 5-phenyl substituted case, the para position of substituting ring is important. The binding occurs first at the positive site of its receptor. The charge density exhibited by the frontier orbitals suggests that charge moves from receptor site to carboxyl group. The electrostatic orientation effect makes an important contribution to the binding of the active molecules to their receptors. Also the electrostatic potential model may be able to rationalize the source of activity or inactivity of the drugs under investigation.

• Proceedings of the KIEE Conference
• /
• 2002.07c
• /
• pp.1539-1541
• /
• 2002

When did Metal (Au, Al) electrode differently, it is spread already that it is by energy level of electrode difference of electrical conductivity. This paper, experiment manufactures device of Metal/Organic Films/Metal structure using PBDG and I-V properties by electrode analyzed comparison. Also, measure energy level by electrode by propertiesy electrochemistry and studied about electron transfer of organic thin film in LUMO level relation with HOMO level.

• Proceedings of the KIEE Conference
• /
• 2008.05a
• /
• pp.181-182
• /
• 2008

고 효율의 유기 발광 소자 개발을 위해 무엇보다 발광 소자의 각층의 에너지 대 구조를 고려한 구조 개선과 새로운 유기물질 합성을 통해 구동전압을 낮춤으로써 전력효율을 높이고, 소모 전력을 낮추며, 수명을 증가시킬 수 있어, 많은 연구자들이 유기 발광 소자의 효율을 향상시키기 위해 다양한 노력들을 시도하고 있다. 본 연구에서는 고 효율화를 위한 방법으로 유기 발광 소자에 있어서 전자주입에 필요한 전압을 낮추고 전자 주입을 촉진시키기 위하여 발광물질의 LUMO(LOWEST UNOCCUPIED MOLECULAR ORBITAL) 준위와 음극 금속의 페르미 준위를 고려하여 전자 주입시 전위 장벽을 낮출 수 있는 에너지 대 구조를 가진 전자 주입 층을 검토하였고, 정공 주입을 촉진시키기 위하여 양극 금속의 페르미 에너지 준위와 발광 층의 HOMO(HIGHEST OCCUPIED MOLECULAR ORBITAL) 준위를 고려하여 정공 주입시 전위장벽을 낮출 수 있는 적절한 에너지 대 구조를 가진 정공 주입 층에 대하여 고찰하였다.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.12
• /
• pp.3722-3726
• /
• 2013

Covalent functionalization of a $Zn_{12}O_{12}$ nano-cage with $CO_2$ molecule in terms of energetic, geometry, and electronic properties was investigated by density functional theory method. For chemisorption configurations, the adsorption energy of $CO_2$ on the $Zn_{12}O_{12}$ nano-cage for the first $CO_2$ was calculated -1.25 eV with a charge transfer of 1.00|e| from the nano-cage to the $CO_2$ molecule. The results show that $CO_2$ molecule was significantly detected by pristine $Zn_{12}O_{12}$ nano-cage, therefore the nano-cage can be used as $CO_2$ storage. Also, more efficient binding could not be achieved by increasing the $CO_2$ concentration. For Physisorption configurations, HOMO-LUMO gap of the configurations has not changed, while slight changes have been observed in the chemisorption configurations.

• The Korean Journal of Pesticide Science
• /
• v.9 no.1
• /
• pp.26-34
• /
• 2005

3D-QSAR studies for the fungicidal activities against resistance phytophthora blight (RPC; 95CC7303) and sensitive phytophthora blight (Phytopthora capsici) (SPC; 95CC7105) by a series of new 2-alkoxyphenyl-3-phenylthioisoindoline-1-one derivatives (A & B) were studieded using comparative molecular similarity indices analyses (CoMSIA) methodology. From the based on the results, the two CoMSIA models, R5 and S1: as the best models were derivated. The statistical results of the models showed the best predictability and fitness for the fungicidal activities based on the cross- validated value ($q^2=0.714{\sim}0.823$) and non cross-validated, value ($r^2_{ncv.}=0.918{\sim}0.954$), respectively. The model R5 for fungicidal activity of RPC generated from the field fit alignment and combination of electrostatic field, H-bond acceptor field and LUMO molecular orbital field. The model S1 (or S5) for fungicidal activity of SPC generated from the atom based fit alignment and combination of steric field and HOMO molecular orbital field. The models also shows that inclusion of H-bond acceptor field (A) improved the statistical significance of the models. From the based graphical analyses of CoMSIA contribution maps, it was revealed that the novel selective character for fungicidal activities between the two fungi by modify of X-sub-stituent on the N-phenyl group and R-substituent on the S-phenyl group will be able to achivement.

• 한국신재생에너지학회:학술대회논문집
• /
• 2010.06a
• /
• pp.89.1-89.1
• /
• 2010

Since Gratzel and co-workers developed a new type of solar cell based on the nanocrystalline $TiO_2$ electrode, dye-sensitized solar cells (DSSCs) have attracted considerable attention on account of their high solar energy-to-conversion efficiencies (11%), their easy manufacturing process with low cost production compared to conventional p-n junction solar cells. The mechanism of DSSC is based on the injection of electrons from the photoexcited dye into the conduction band of nanocrystalline $TiO_2$. The oxidized dye is reduced by the hole injection process from either the hole counter or electrolyte. Thus, the electronic structures, such as HOMO, LUMO, and HOMO-LUMO gap, of dye molecule in DSSC are deeply related to the electron transfer by photoexcitation and redox potential. To date, high performance and good stability of DSSC based on Ru-dyes as a photosensitizer had been widely addressed in the literatures. DSSC with Ru-bipyridyl complexes (N3 and N719), and the black ruthenium dye have achieved power conversion efficiencies up to 11.2% and 10.4%, respectively. However, the Ru-dyes are facing the problem of manufacturing costs and environmental issues. In order to obtain even cheaper photosensitizers for DSSC, metal-free organic photosensitizers are strongly desired. Metal-free organic dyes offer superior molar extinction coefficients, low cost, and a diversity of molecular structures, compared to conventional Ru-dyes. Recently, novel photosensitizers such as coumarin, merocyanine, cyanine, indoline, hemicyanine, triphenylamine, dialkylaniline, bis(dimethylfluorenyl)-aminophenyl, phenothiazine, tetrahydroquinoline, and carbazole based dyes have achieved solar-to-electrical power conversion efficiencies up to 5-9%. On the other hand, organic dye molecules have large ${\pi}$-conjugated planner structures which would bring out strong molecular stacking in their solid-state and poor solubility in their media. It was well known that the molecular stacking of organic dyes could reduce the electron transfer pathway in opto-electronic devices, significantly. In this paper, we have studied on synthesis and characterization of dendritic organic dyes with different number of electron acceptor/anchoring moieties in the end of dendrimer. The photovoltaic performances and the incident photon-to-current (IPCE) of these dyes were measured to evaluate the effects of the dendritic strucuture on the open-circuit voltage and the short-circuit current.