• 센서학회지
• /
• 제12권6호
• /
• pp.241-248
• /
• 2003

An electrochemical humidity sensor was fabricated with poly(1,5-diaminonaphthalene) film coated on a gap of two splitted gold electrodes, which were made by vacuum deposition. Response currents according to humidity were measured by the potential sweep method and chronoamperometry. The stability of the polymer film was improved by double step chronoamperometry using the applied voltage of ${\pm}0.5$ Vdc. The response time determined by the pulse technique was about ${\sim}50$ msec and the relative standard deviation of current response was within ${\pm}5.0%$. The response current of the film was intrinsically humidity dependent. The film exhibited a non-linear but reproducible response in ordinary range of relative humidity. The linear equations were $I(nA)=0.28{\times}%RH-1.01$ between 10 to 70 %RH and $I(nA)=6.05{\times}%RH-403.21$ between 70 to 90 %RH.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
• /
• pp.592-592
• /
• 2013

We synthesized BiOI nanostructures with various doped-concentrations of Ag (0.1, 1.0, 5.0, 10.0 mol%) and Ti (1.0, 5.0, 10.0, 30.0, 50.0 mol%). They show spherical echinoid-like structures examined by scanning electron microscope. The BET surface areas were measured to be in the range of 40~70 $m^2$/g, which is reduced by doping. The indirect band gap was estimated to be 1.8 eV for undoped BiOI with no change and 1.0 eV increase upon Ag and Ti doping, respectively. The structures were further examined by X-Ray diffraction analysis, FT-IR, and photoluminescence. We also demonstrated adsorption and photocatalytic degradation performances for methyl orange and Rhodamine B on the echinoid-like BiOI structures.

• Bulletin of the Korean Chemical Society
• /
• 제27권12호
• /
• pp.2051-2054
• /
• 2006

The molecular structures of the ground and lowest triplet states of 2,3-diazabicyclo[2.2.1]hept-2-ene (DBH), 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) and their fused ring derivatives are investigated with an ab initio method and the density functional theory. Unlike the singlet DBH and DBO, the azo skeletal structures of the triplet counterparts are turned out to be quite sensitive to the change of the electronic structure of the fused ring. The B3LYP C-N=N-C dihedral angles of the triplet DBH and DBO are estimated to be about 28.0 and $40.4{^{\circ}}$, respectively. The B3LYP singlet-triplet energy gaps for DBH and DBO are predicted to be 58.4 and 48.4 kcal/mol, respectively. The triplet state energy can be lowered drastically by the presence of the remote $\Pi-\Pi$ interaction as in the case of 1bb'.

• Bulletin of the Korean Chemical Society
• /
• 제24권11호
• /
• pp.1649-1654
• /
• 2003

We have investigated substituent effect on the stabilization energies, and nucleus-independent chemical shifts of pentafulvalenes and on the electronic structures of the corresponding polypentafulvalenes to design environmentally stable semiconductive or conductive polymers. Geometrical optimizations of the molecules were carried out at the density functional level of theory with B3LYP hybrid functional and 6-311+G(d) basis set. Stabilization energies were estimated using isodesmic and homodesmotic reactions. As a criterion of aromaticity nucleus-independent chemical shifts of the molecules were computed using GIAO approach. For the polymers the geometrical parameters were optimized through AM1 band calculations and the electronic structures were obtained through modified extended Huckel band calculations. It is found that strong electronwithdrawing substituents increase isodesmic and homodesmotic stabilization energies of pentafulvalene, though it does not increase the aromaticity. Nitro-substituted pentafulvalene is estimated to have stabilization energy as much as azulene. However, substitution either with electron-donating groups or with electronwithdrawing groups does not significantly affect the electronic structures of polypentafulvalene and poly (vinylenedioxypentafulvalene).

• 한국정밀공학회지
• /
• 제16권11호
• /
• pp.16-21
• /
• 1999

Recently, the rheology on the fluidity of materials has been progressed remarkably. Viscosity measurement for precision-accuracy has needed very important to measure the rheological properties of materials in the field of chemistry-fiber, paint, printing-ink, plastics, rubber, foodstuff-industry, etc. And many methods of measurement have been developed lately. So in this experimental study, small capacity torque transducer with type of strain gage, different method against other existing viscometers, measured viscosity about a liquid that has flowing characteristics of newtonian liquid. Using the assumed computational equation of viscosity, it has same value of viscosity in each different radius of rotating cylinder. In the result, this equipment will be used in the viscosity measurement of a liquid taking flowing characteristics of newtonian liquid.

• Bulletin of the Korean Chemical Society
• /
• 제15권8호
• /
• pp.658-662
• /
• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.

• Bulletin of the Korean Chemical Society
• /
• 제6권5호
• /
• pp.277-279
• /
• 1985

Orbital interactions of the types, ${\sigma}-{\pi},\;{\sigma}^*-{\pi},\;{\sigma}-{\pi}^*\;and\;{\sigma}^*-{\pi}^*$ are investigated for the rotamers of ${\alpha}$-X-acetones (X = F and Cl) using STO-3G method of calculation. It was found that the interactions are possible only in gauche forms, and the ${\sigma}^*-{\pi}^*$ interactions are in general greater than the $\sigma-\pi$ interactions due to the greater overlap, in spite of the greater energy gap involved; the greater ${\sigma}^*-{\pi}^*$ interaction causes greater lowering of ${\pi}^*$ level relative to the lowering of ${\sigma}$ in the ${\sigma}-{\pi}$ interaction so that both ${\sigma}-{\pi}^*$ and $n-{\pi}^*$ interactions are enhanced in the gauche forms. The extra stability of the gauche form and the red shift in the $n-{\pi}^*$ transition are thus found to be natural corollaries of the greater ${\sigma}^*-{\pi}^*$ interaction in the gauche forms.

• Bulletin of the Korean Chemical Society
• /
• 제35권8호
• /
• pp.2331-2334
• /
• 2014

$Cu_2SnSe_3$ (CTSe) and $Cu_2ZnSnSe_4$ (CZTSe) nanoparticles were synthesized by sonochemical reactions under multibubble sonoluminescence (MBSL) conditions. First, $Cu_2SnSe_3$ nanoparticles were synthesized by the sonochemical method with an 85% yield, using CuCl, $SnCl_2$, and Se. Second, ZnSe was coated on the CTSe nanoparticles by the same method. Then, they were transformed into CZTSe nanoparticles of 5-7 nm diameters by heating them at $500^{\circ}C$ for 1 h. The ratios between Zn and Sn could be controlled from 1 to 3.75 by adjusting the relative concentrations of CTSe and ZnSe. With relatively lower Zn:Sn ratios (0.75-1.26), there are mostly CZTSe nanoparticles but they are believed to include very small amount of CTS and ZnSe particles. The prepared nanoparticles show different band gaps from 1.36 to 1.47 eV depending on the Zn/Sn ratios. In this sonochemical method without using any toxic or high temperature solvents, the specific stoichiometric element Zn/Sn ratios in CZTSe were controllable on demand and their experimental results were always reproducible in separate syntheses. The CZTSe nanoparticles were investigated by using X-ray diffractometer, a UV-Vis spectrophotometer, scanning electron microscope, Raman spectroscopy, and a high resolution-transmission electron microscope.

• 공업화학
• /
• 제28권5호
• /
• pp.571-575
• /
• 2017

본 연구에서는 초음파 조사법을 사용하여 cadmium telluride (CdTe) 양자점을 합성하였다. 전구체의 비율과 합성 시간을 주 변수로 하여 그에 따른 CdTe 양자점의 광학적 특성과 구조적 특성을 분석하였다. 모든 cadmium (Cd)과 tellurium(Te) 함량비율의 실험에서 합성 시간이 증가함에 따라 CdTe 양자점의 성장에 의해 밴드갭 감소현상이 관찰되었고, 발광 특성을 확인한 결과 510~610 nm 파장 범위에서 장파장으로 이동함을 보였다. 또한 Te의 비율이 증가함에 따라 장파장이동이 빠르게 일어나는 것을 확인하였다. Photoluminescence (PL) 피크 강도를 확인하였을 때 합성시간이 180 min~240 min 사이에서 가장 높은 강도를 보였다. X-ray diffraction (XRD)와 transmission electron microscopy (TEM)으로 구조적 특성을 확인한 결과 zinc blend 구조의 CdTe 양자점을 나타내었으며, 합성시간이 210 min일 때 양자점의 크기는 약 2.5 nm로 균일하게 분산되어 있었으며 fast fourier transform (FFT) 이미지를 확인한 결과 뚜렷한 결정성을 확인하였다.

• Journal of Electrochemical Science and Technology
• /
• 제8권1호
• /
• pp.43-52
• /
• 2017

In this paper, for the first time, the electroanalytical study of Triethylenediamine, TEDA was done on a typically graphene modified carbon paste electrode (Gr/CPE) in pH=10.5 of phosphate buffer solutions (PBS). The surface morphology of the bare and modified electrodes was characterized by scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). The electro-oxidation of TEDA was investigated at the surface of modified electrode. The results revealed that the oxidation peak current of TEDA at the surface of Gr/CPE is 2.70 times than that shown at bare-CPE. A linear calibration plot was observed in the range of 1.0 to 202.0 ppm. In this way, the detection limit was found to be 0.18 ppm. The method was then successfully applied to determination of TEDA in aqueous samples obtained from two kinds of activated carbon from the masks of war. On the other hand, density functional theory (DFT) method at B3LYP/6-311++G** level of theory and a conductor-like Polarizable Continuum Model (CPCM) was used to calculate the $pK_a$ values of TEDA. The energies of lowest unoccupied molecular orbital ($E_{LUMO}$) and highest occupied molecular orbital ($E_{HOMO}$), gap energy (${\Delta}E$) and some thermodynamic parameters such as Gibbs free energy of TEDA and its conjugate acid ($HT^+$) were calculated. The results of calculated $pK_a$ were found to be in good agreement with the experimental values.