• Bulletin of the Korean Chemical Society
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• 제19권8호
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• pp.847-851
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• 1998

13C, 15N, and 29Si NMR chemical shifts have been computed for selected X-substituted silatranes (X=Cl, F, H, CH3) using Gauge-Including Atomic Orbitals (GIAO) and Continuous Set of Gauge Transformations (CSGT) at the Hartree-Fock level of theory. The isotropic 13C chemical shifts are largely insensitive to substituent-induced structural changes. In this study, the isotropic 13C chemical shifts GIAO and CSGT calculations at the HF/6-31G and HF/6-31G* levels are sufficiently accurate to aid in experimental peak assignments. The isotropic 13C chemical shifts X-substituted silatranes at HF/6-31G* level are approximately 4 ppm different from the experimental values. In contrast, the isotropic 15N and 29Si chemical shifts and the chemical shielding tensors are quite sensitive to substituent-induced structural changes. These trends are consistent with those of the experiment. The 15N chemical shift parameters demonstrate a very clear correlation with Si-N distance, especially when we use the polarization function. Changes in anisotropy, 3a as well as in the 15N isotropic chemical shifts are due primarily to changes in the value of a.. But in case of "Si the correlations are not as clean as for the 15N chemical shift.

• Korean Chemical Engineering Research
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• 제56권6호
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• pp.878-883
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• 2018

A circulating fluidized bed (CFB) has been used in various chemical industries because of good heat and mass transfer. In addition, the methanol to olefins (MTO) process requiring the CFB reactor has attracted a great deal of interest due to steep increase of oil price. To design a CFB reactor for MTO pilot process, therefore, we has examined the hydrodynamic properties of spherical catalysts with different particle size and developed a correlation equation to predict catalyst holdup in a riser of CFB reactor. The hydrodynamics of micro-spherical catalysts with average particle size of 53, 90 and 140 mm was evaluated in a $0.025m-ID{\times}4m-high$ CFB riser. We also developed a model described by a decay coefficient to predict solid hold-up distribution in the riser. The decay coefficient developed in this study could be expressed as a function of Froude number and dimensionless velocity ratio. This model could predict well the experimental data obtained from this work.

• 대한화학회지
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• 제51권2호
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• pp.115-124
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• 2007

α, β-불포화 케톤 유도체를 실리카-황산 촉매 하에서 비용매 교차 알돌 응축 반응법을 이용하여 합성하였다. 합성 수율은 90% 이상이었으며, 사용된 촉매는 회수 가능하였다. 합성돤 화합물들의 물리화학적인 특성은 IR, NMR, Mass 등의 분광학적 분석 방법을 이용하여 결정하였다. 케톤 생성물에 미치는 치환기 효과는 측정된 분광 데이터와 Hammet 치환기 상수간의 상관관계로 표현되는 다중 상관계수 방정식에 의하여 잘 설명될 수 있었다.

• 대한화학회지
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• 제42권1호
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• pp.9-15
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• 1998

Dimethyldioxirane$[(CH_3)_2CO_2]$의 분자구조, vibrational frequencies 그리고 infrared(IR) 스펙트럼의 세기(intensity)등에 대한 이론적 연구를 high level ab initio 양자역학적 방법(CISD,CCSD, CCDS(T))을 사용하여 수행하였다. 분자구조의 경우 C-O와 O-O에 대한 결합길이는 parent dixoirane$(CH_2O_2)$과 유사한 결과를 보여주었으며, electron correlation effect의 영향이 C-C나 C-H결합길이 보다 더 크게 작용하였다. 사용된 basis sets(DZ,DZP, TZP, 그리고 TZ2P)에 대해서는 polarization function의 역할이 매우 중요한 것으로 나타났으며 triple zeta(TZ)에 의한 효과는 상대적으로 나타났다. 한편 계산된 harmonic vibrational frequency들을 실험결과 및 다른 이론 계산결과와 비교, 분석하였으며 IR intencity에 근거하여 각 vibrational mode를 assign하였다.

• Bulletin of the Korean Chemical Society
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• 제28권3호
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• pp.386-390
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• 2007

By use of a simple two-point extrapolation scheme estimating the correlation energies of the molecules along with the basis sets specifically targeted for extrapolation, we have shown that the MP2 basis set limit binding energies of large hydrogen-bonded complexes can be accurately predicted with relatively small amount of computational cost. The basis sets employed for computation and extrapolation consist of the smallest correlation consistent basis set cc-pVDZ and another basis set made of the cc-pVDZ set plus highest angular momentum polarization functions from the cc-pVTZ set, both of which were then augmented by diffuse functions centered on the heavy atoms except hydrogen in the complex. The correlation energy extrapolation formula takes the (X+1)-3 form with X corresponding to 2.0 for the cc-pVDZ set and 2.3 for the other basis set. The estimated MP2 basis set limit binding energies for water hexamer, hydrogen fluoride pentamer, alaninewater, phenol-water, and guanine-cytosine base pair complexes of nucleic acid by this method are 45.2(45.9), 36.1(37.5), 10.9(10.7), 7.1(6.9), and 27.6(27.7) kcal/mol, respectively, with the values in parentheses representing the reference basis set limit values. A comparison with the DFT results by B3LYP method clearly manifests the effectiveness and accuracy of this method in the study of large hydrogen-bonded complexes.

• 대한화학회지
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• 제35권5호
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• pp.469-479
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• 1991

B. Fricke(J. Chem. Phys., 84, 862 (1986))의 최근 논문에 의하면 원자의 편극성(${\alpha}$)은 원소족내에서 1차 이온화에너지(IP)와 대단히 좋은 상관관계를 보인다고 보고하였다. 본 연구에서는 최소자승법을 적용하여 ln${\alpha}$와 lnIP간의 대단히 좋은 상관관계를 얻었다. 원소족내의 1차 이온화에너지와 원자의 편극성에 대한 다양하게 정의된 원자의 전기음성도와 상관관계를 조사함으로써, 3a와 4a족을 제외한 모든 원소들에 대해서 좋은 상관계수를 얻었다. 원소의 주기내에서는 모든 원소들에 대해서 좋은 상관계수를 얻었다. 이러한 결과로부터 미결정된 여러 가지 원자의 편극성에 대해 매우 좋은 예측을 가능하게 한다.

• 한국축산시설환경학회지
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• 제19권2호
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• pp.163-168
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• 2013

Today, a desirable way to manage livestock manure is to activate its utilization as a resource. The production of high quality liquid fertilizer of livestock manure is very important because it increases the use of various liquid fertilizer. However, the result of mature evaluation with a maturity measuring instrument for liquid fertilizer showed that the deviation of concentration between liquid fertilizer did not bring into uniformity. The result is also making sure that quality management for liquid fertilizer is not smoothly made. Quality evaluation for compost and liquid fertilizer includes physical, biological, chemical and microbiological methods, but a chemical method is mainly being implemented due to fairness and field application. Therefore, this study figured out correlation in feces and urine through regression analysis of livestock manure and tried to create a research plan to carry out efficient quality analysis of managing livestock manure.

• Bulletin of the Korean Chemical Society
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• 제33권1호
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• pp.194-198
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• 2012

In this work, we studied the microstructural changes of ITO during the annealing process. ITO nanoparticles were prepared by the sol-gel method using indium tin hydroxide as the precursor. The prepared sample was investigated using TEM, powder XRD, XPS, DRIFT, and 2D correlation analysis. The O 1s XPS spectra suggested that the microstructural changes during the annealing process are closely correlated with the oxygen sites of the ITO nanoparticles. The temperature-dependent in situ DRIFT spectra suggested that In-OH in the terminal sites is firstly decomposed and, then, Sn-O-Sn is produced in the ITO nanoparticles during the thermal annealing process. Based on the 2D correlation analysis, we deduced the following sequence of events: 1483 (due to In-OH bending mode) ${\rightarrow}$ 2268, 2164 (due to In-OH stretching mode) ${\rightarrow}$ 1546 (due to overtones of Sn-O-Sn modes) ${\rightarrow}$ 1412 (due to overtones of Sn-O-Sn modes) $cm^{-1}$.

• Bulletin of the Korean Chemical Society
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• 제34권4호
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• pp.1101-1107
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• 2013

In this study, total mercury and methyl mercury in whole blood of Korean was analyzed so as to investigate the correlation between total mercury (T-Hg) and methyl mercury (Me-Hg). 4000 whole blood samples were divided in four groups, according to T-Hg concentration in percentile: group I (p25-p50), group II (p50-p75), group III (p75-p95) and group IV (p95-p100). 100 samples were randomly selected from the each group, and Me-Hg concentration was measured. T-Hg concentration in whole blood was analyzed using a Direct Mercury Analyzer-80 and obtained limit of detection (LOD) was $0.2{\mu}gL^{-1}$. Me-Hg concentration was analyzed with ethylate derivatization using headspace-gas chromatography-mass spectrometry, and obtained LOD of methyl mercury was $0.5{\mu}gL^{-1}$. The geometric means of T-Hg and Me-Hg were $6.35{\mu}gL^{-1}$ and $4.44{\mu}gL^{-1}$, respectively, and 71.91% of T-Hg was presented as Me-Hg.

• Nuclear Engineering and Technology
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• 제32권5호
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• pp.446-456
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• 2000

Laser induced photoacoustic, fluorescence, and photon correlation spectroscopies were applied to the chemical characterization of radionuclides in connection with the radiowaste treatment and disposal. Their measuring principles and systems were briefly described together with their advantages over conventional spectroscopies. Also, other applications of lasers are introduced. Laser induced photoacoustic spectra were measured for a P $r^{3+}$ solution with a very low molar absorptivity. The detection sensitivity was 4.3 $\times$10$^{-5}$ c $m^{1}$ and was 100 times better than that of a UV/VIS spectrophotometer. The Eu(III) excitation spectra($^{7}$ $F_{0}$ longrightarrow $^{5}$ $D_{0}$ transition) were measured for Eu(III)-phthalate complexes using laser fluorescence spectroscopy, showing that only two species, 1:1 and 1:2 complexes, are present in the Eu(III)-phthalic acid system. The size and size distribution for colloidal humic acids and Eu(III)-humate colloids was determined using photon correlation spectroscopy. The presence of Eu(III) enhanced the aggregation of humic acids.s.