• Macromolecular Research
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• 제13권5호
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• pp.403-408
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• 2005

A new terphenylenevinylene carbazylenevinylene alternating copolymer with the advantage of poly(p-phenylenevinylene) (PPV), poly(p-phenylene )(PPP) and poly(carbazole) was designed, synthesized and characterized. The polymer structure was confirmed by various spectroscopic analyses and the number average molecular weight ($M_n$) of the obtained polymer was 7,800. The resulting polymer was thermally stable with high glass transition temperature ($T_g$) ($150^{\circ}C$), and was readily soluble in common organic solvents. Cyclic voltammetry study revealed that the HOMO and LUMO energy levels of the polymer were 5.37 and 2.47 eV, respectively. The ITO/PEDOT/polymer/AI device fabricated from the polymer emitted bright sky blue light with a maximum peak of around 478 nm. The device showed the maximum brightness of 1,200 nW with a turn-on voltage of 7V.

• 한국염색가공학회:학술대회논문집
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• 한국염색가공학회 2011년도 제45차 학술발표회
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• pp.34-34
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• 2011

Recently, people have concerned about environmental pollution. This environmental pollution occur due to many reasons such as heavy metal ions and anions. In this regard, many researchers have studied organic materials to monitor above reasons to protect environmental pollution. One of the organic materials for this function is chemosensor. This chemosensor has been studied and reported about monitoring toxic heavy metal ions and anions. In this study, the dye sensor was designed and synthesized through reaction of Rhodamine 6G and 1,3-Indanedion. this dye sensor selective detected $Hg^{2+}$ metal ions while showing red color absorption and yellowish-green strong fluorescence emission compared to other heavy metal ions such as $Cu^{2+}$, $Hg^{2+}$, $Ag^{2+}$, $Zn^{2+}$, $Fe^{2+}$ and $Fe^{3+}$. In this regard, we anticipated that this dye senosr can provide an significant material for monitoring mercury which cause environmental pollution. Thus, We investigated detailed properties of this dye sesnor with using UV-Vis absorption and fluorescent spectrophotometer, Job's plot method for metal binding complex, computational simulated calculation named Material Studio 4.3 suite to approach for electron distribution and HOMO/LUMO.

• 한국염색가공학회:학술대회논문집
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• 한국염색가공학회 2012년도 제46차 학술발표회
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• pp.29-29
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• 2012

Rhodamine chromophore/fluorophore have been attracted to many researchers due to its excellent photophysical properties. In this study, we have designed and synthesized a strong emissive fluorescent dye chemosensor for toxic elements. A rhodamine-based sensor was prepared by incorporation the rhodamine fluorophore and several functional host groups with high affinity to hazardous metal and anion. This sensor shows a high selectivity and an excellent sensitivity and is a dual-responsive colorimetric and fluorescent metal/anion-specific sensor. In addition, the 1:1 binding mode was proposed based on Job's plot method. Finally, computational calculation was simulated and calculated to approach for HOMO/LUMO of this dye chemosensor.

• Bulletin of the Korean Chemical Society
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• 제26권10호
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• pp.1569-1574
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• 2005

To develop new hole-blocking materials for phosphorescent organic light-emitting diodes (PhOLEDs), 5,6-dihydro-2,9-diisopropyl-4,7-diphenyl[1,10]phenanthroline (1) and 5,6-dihydro-2,9-diisopropyl-4-(4-methoxyphenyl)-7-phenyl[1,10]phenanthroline (2) were synthesized. While the absorption spectrum of 1 is very similar to that of 2, the photoluminescence spectrum of 1 has the feature of the narrower and blue-shifted blueviolet emission at the peak of 356 nm compared to that of 2. The HOMO and LUMO energy levels of 1 and 2 were estimated from the measurement of cyclic voltammetry, and 1 has the appropriate levels for a holeblocking layer (HBL). The use of 1 as a HBL in a green PhOLED led to good efficiency of 23.6 cd/A at 4.4 mA/$cm^2$.

• Bulletin of the Korean Chemical Society
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• 제35권3호
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• pp.899-904
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• 2014

The atomic structures and electronic properties of six classical and nonclassical $H_2O$@$C_{24}$ fullerene regioisomers are systematically studied using the hybrid density functional B3LYP method and M06-2X method with empirical dispersion in conjunction with the 6-31G(d,p) basis sets. The charge transfer, frontier orbitals, dipole moment, energy gap between the HOMO and LUMO, and volume change of the $C_{24}$ cage are analyzed upon encapsulation of a $H_2O$ molecule in each $C_{24}$ regioisomer. All encapsulation processes are endothermic and the relative stabilities of six $C_{24}$ fullerene regioisomers change upon encapsulation of $H_2O$.

• 통합자연과학논문집
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• 제15권4호
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• pp.179-186
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• 2022

The c-Jun N-terminal kinase (JNK3) play major role in neurodegenerative diseases like Alzheimer's disease, Parkinson's disease, cerebral ischemia and other Central Nervous System disorders. Since JNK3 is primarily stated in the brain and stimulated by stress-stimuli, this situation is conceivable that inhibiting JNK3 could be a possible treatment for the mechanisms underlying neurodegenerative diseases. In this study drugs from Zinc15 database were screened to identify the JNK3 inhibitors by Molecular docking and Density functional theory approach. Molecular docking was done by Autodock vina and the ligands were selected based on the binding affinity. Our results identified top ten novel ligands as potential inhibitors against JNK3. Molecular docking revealed that Venetoclax, Fosaprepitant and Avapritinib exhibited better binding affinity and interacting with proposed binding site residues of JNK3. Density functional theory was used to compute the values for energy gap, lowest unoccupied molecular orbital (LUMO), and highest occupied molecular orbital (HOMO). The results of Density functional theory study showed that Venetoclax, Fosaprepitant and Avapritinib serves as a lead compound for the development of JNK3 small molecule inhibitors.

• Bulletin of the Korean Chemical Society
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• 제28권8호
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• pp.1389-1395
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• 2007

Two series of new organic fluorophores such as asymmetrical 3-(benzimidazol-2-yl)-10-hexylphenothiazine derivatives 1 and symmetrical 3,7-bis(benzimidazol-2-yl)-10-hexylphenothiazine derivatives 2 have been synthesized. Electronic absorption, fluorescence, and electrochemistry measurements reveal that the electron withdrawing benzimidazole subunit directly connected to the phenothiazine core facilitates the charge transfer characters which were also verified by the theoretical calculations. Various substituents on the benzimidazole moieties can allow a fine-tuning of the LUMO energy levels of the molecules without significantly affecting the HOMO energy levels. The method provides a new route for designing ambipolar molecules whose energy levels are well-matched with the Fermi levels of the electrodes to facilitate the electron or hole injection/transfer in OLED devices.

• 한국재료학회지
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• 제33권6호
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• pp.236-241
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• 2023

Solar cells based on p-conjugated donor-acceptor (D-A) organic molecular systems are a promising alternative to conventional electrical energy generation. D-A molecular systems, which have a triphenylamine (TPA) moiety linked with a benzothiadiazole (BTD) moiety, open the potential development of new small molecule donors for bulk heterojunction (BHJ) solar cells. Here, a series of donor-acceptor-π-acceptor (D-A-π-A) small molecule donors (SMD) derived from triphenylamine (TPA) donor and benzothiadiazole (BTD) acceptor building blocks, were designed for BHJ organic solar cells. The small molecule donors SMD1-4 were studied using density functional theory (DFT) and time dependent-DFT (TDDFT) methods, to understand the effect of cyano and fluorine group functionalization on their properties. The effect of structure alteration by cyano and fluorine group functionalization on the optoelectronic properties, the calculated highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO gaps were theoretically explored. The V_oc (open-circuit photovoltage) and fill factor (FF) for SMD1-4 were obtained with a PC₇₁BM acceptor, which showed that these organic small molecules are potential small molecule donors for organic bulk heterojunction solar cells.

• Bulletin of the Korean Chemical Society
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• 제31권8호
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• pp.2175-2179
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• 2010

Quantum mechanical properties of unsymmetrical and unfunctionalized trans-stilbene derivatives 1-3, which had been prepared by solid-phase parallel syntheses, were characterized using mPW1PW91/6-311G(d,p) (hybrid HF-DF) calculations. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of sixteen different structures from three different groups were analyzed. The energy differences between the HOMOs and LUMOs of the various unsymmetrical trans-stilbenes are in accord with the maximum absorption peaks of the experimental UV spectra of 1-3. The calculated normal vibrational modes of 21 were comparable with its experimental IR spectrum. The $\pi$-conjugation in the para-connected biphenyl group of 2 is better than the one in the metaconnected biphenyl group on the shorter side of 3.

• Journal of Electrochemical Science and Technology
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• 제8권3호
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• pp.222-235
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• 2017

First, in this study, the inhibition efficiencies of metal complexes with Cu(II), Ni(II) and Zn(II) of STSC ligand for corrosion control of mild steel in oilfield formation water were investigated. The IEs for a mixture of 500 ppm STSC and 5 ppm metal ion ($Cu^{+2}$, $Ni^{+2}$, $Zn^{+2}$) were found to be 88.77, 87.96 and 85.13 %, respectively. The results were obtained from the electrochemical techniques such as open circuit potential, linear and tafel polarization methods. The polarization studies have showed that all used Schiff base metal complexes are anodic inhibitors. The protective film has been analyzed by FTIR technique. Also, to detect the presence of the iron-inhibitor complex, UV-Visible spectral analysis technique was used. The inhibitive effect was attributed to the formation of insoluble complex adsorbed on the mild steel surface and the adsorption process follows Langmuir adsorption isotherm. The surface morphology has been analyzed by SEM. Secondly, the computational studies of the ligand and its metal complexes were performed using DFT (B3LYP) method with the $6-311G^{{\ast}{\ast}}$ basis set. Finally, it is found that the experimental results were closely related to theoretical ones.