• Bulletin of the Korean Chemical Society
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• v.18 no.9
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• pp.981-985
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• 1997

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) 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 between 1-methyl- and 1-hydrogensilatranes by GIAO-SCF calculation at the HF/6-31G level are very similar. But the results of 1-chloro- and 1-fluorosilatranes are about 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 isotropic 15N chemical shift demonstrates a very clear correlation with Si-N distance. But in case of 29Si the correlations are not as clean as for the 15N chemical shift; the calculated variation in the 29Si chemical shift is much larger.

• Bulletin of the Korean Chemical Society
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• v.24 no.7
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• pp.981-985
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• 2003

Fluorine-19 NMR solution measurements have been made for various phenyl-fluorinated iron porphyrin complexes. Large chemical shifts for phenyl fluorine signals of iron(III) and iron(II) are observed, and these signals are sensitive to electronic structure. The chemical shift differences in ortho-phenyl fluorine signals between high-spin ferric and low-spin ferric tetrakis(pentafluorophenyl)porphyrins are approximately 40 ppm, whereas the differences are approximately 7 ppm between high- and low-spin states of ferrous tetrakis(pentafluorophenyl)porphyrin complexes. Analysis of fluorine-19 isotropic shifts for the iron(III) tetrakis(pentafluorophenyl) porphyrin using fluorine-19 NMR indicates there is a sizable contact contribution at the ortho-phenyl fluorine ring position. Large phenyl fluorine-19 NMR chemical shift values, which are sensitive to the oxidation and spin states, can be utilized for identification of the solution electronic structures of iron(III) and iron(II) porphyrin complexes.

• Bulletin of the Korean Chemical Society
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• v.19 no.8
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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.

• Bulletin of the Korean Chemical Society
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• v.18 no.4
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• pp.369-373
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• 1997

When 1H NMR spectra of pyridine, 4-amino-, 4-methyl-, and 4-cyanopyridine coordinated to the paramagnetic polyoxometalate, [SiW11CoⅡO39]6- in D2O are compared, both α- and β-proton peaks are shifted upfield as the basicity of the ligand decreases. The isotropic shifts are separated into contact and pseudocontact contributions by assuming that the contact shifts are proportional to the isotropic shifts of the same ligands coordinated to [SiW11NiⅡO39]6-. This separation reveals that the shift variations with the axial ligand basicity are dominated by changes in the magnetic anisotropy (pseudocontact shift) of [SiW11CoⅡ(ptl)O39]6- (ptl=pyridine-type ligand). The magnitude of the magnetic anisotropy in a series of pyridine-type ligands increases linearly as the pKa of their conjugate acids decreases.

• Journal of the Optical Society of Korea
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• v.17 no.1
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• pp.33-37
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• 2013

In this study a new design concept of the Fabry-Perot filter, constructed with an anisotropic space layer and a couple of isotropic mirrors, was proposed based on the Maxwell equations and the characteristic matrix method. The single- and double-cavity Fabry-Perot filters were designed, and their optical properties were investigated with a developed software package. In addition, the dependence of the transmittance and phase shift for two orthogonal polarization states on the column angle of the anisotropic space layer and the incidence angle were discussed. We demonstrated that the polarization state of electromagnetic waves and phase shifts can be modulated by exploiting an anisotropic space layer in a polarization F-P filter. Birefringence of the anisotropic space layer provided a sophisticated phase modulation with varied incidence angles over a broad range, resulting in a wide-angle phase shift. This new concept would be useful for designing optical components with isotropic and anisotropic materials.

• Journal of Broadcast Engineering
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• v.15 no.2
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• pp.236-247
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• 2010

Recently, mean shift tracking algorithms have been proposed which use the information of color histogram together with some spatial information provided by the kernel. In spite of their fast speed, the algorithms are suffer from an inherent instability problem which is due to the use of an isotropic kernel for spatiality and the use of the Bhattacharyya coefficient as a similarity function. In this paper, we analyze how the kernel and the Bhattacharyya coefficient can arouse the instability problem. Based on the analysis, we propose a novel tracking scheme that uses a new representation of the location of the target which is constrained by the color, the area, and the spatiality information of the target in a more stable way than the mean shift algorithm. With this representation, the target localization in the next frame can be achieved by one step computation, which makes the tracking stable, even in difficult situations such as low-rate-frame environment, and partial occlusion.

• Journal of the Korean Magnetic Resonance Society
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• v.1 no.1
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• pp.1-6
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• 1997

Several dioxovanadate (V) complexes are synthesized and studied by solution and solid-state 51V NMR spectroscopy. In the results, large 51V chemical shift anisotropy ({{{{ DELTA delta }}a = -800 ∼720 ppm) and quadrupole coupling (e2q /h = 7.50 ∼ 9.16 MHz) were observed in the solid-state complexes. The isotropic chemical shifts of the solid samples are very close to the values obtained from solution measurements.

• Journal of the Korean Magnetic Resonance Society
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• v.14 no.1
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• pp.38-44
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• 2010

In liquids NMR, $^{1}H$ is the most widely observed nucleus, which is not the case in solids NMR. The reason is due to the strong homo-dipolar interactions between the hydrogen atoms which mask the useful chemical shift information. Therefore we must remove the strong homo-dipolar interactions in order to get structural information, which can be investigated by the isotropic chemical shift. There are two ways of obtaining it. One is the ultra-fast MAS of ca. 70 kHz spinning speed, which has become available only recently. The other way is devising a pulse sequence which can remove the strong homo-dipolar interaction. In the latter way, MAS with a moderate spinning rate of a few kHz, is enough to remove the chemical shift anisotropy. In this report, 1D-CRAMPS and 2D MASFSLG techniques are utilized and their results will be compared. This kind of highresolution $^{1}H$ NMR for solids, should become a valuable analytical tool in the understanding and the developing of a new class of hydrogen storage materials. Here ammonium borane $-NH_{3}BH_{3}$, whose hydrogen content is high, is used as a sample.

• Investigative Magnetic Resonance Imaging
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• v.23 no.1
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• pp.38-45
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• 2019

Purpose: To demonstrate the high-resolution numerical simulation of the respiration-induced dynamic $B_0$ shift in the head using generalized susceptibility voxel convolution (gSVC). Materials and Methods: Previous dynamic $B_0$ simulation research has been limited to low-resolution numerical models due to the large computational demands of conventional Fourier-based $B_0$ calculation methods. Here, we show that a recently-proposed gSVC method can simulate dynamic $B_0$ maps from a realistic breathing human body model with high spatiotemporal resolution in a time-efficient manner. For a human body model, we used the Extended Cardiac And Torso (XCAT) phantom originally developed for computed tomography. The spatial resolution (voxel size) was kept isotropic and varied from 1 to 10 mm. We calculated $B_0$ maps in the brain of the model at 10 equally spaced points in a respiration cycle and analyzed the spatial gradients of each of them. The results were compared with experimental measurements in the literature. Results: The simulation predicted a maximum temporal variation of the $B_0$ shift in the brain of about 7 Hz at 7T. The magnitudes of the respiration-induced $B_0$ gradient in the x (right/left), y (anterior/posterior), and z (head/feet) directions determined by volumetric linear fitting, were < 0.01 Hz/cm, 0.18 Hz/cm, and 0.26 Hz/cm, respectively. These compared favorably with previous reports. We found that simulation voxel sizes greater than 5 mm can produce unreliable results. Conclusion: We have presented an efficient simulation framework for respiration-induced $B_0$ variation in the head. The method can be used to predict $B_0$ shifts with high spatiotemporal resolution under different breathing conditions and aid in the design of dynamic $B_0$ compensation strategies.

• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2409-2413
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• 2007

Time resolved phosphorescence of Dibromobenzophenone (DBBP) choleic acid crystal was observed at 4.2 K as functions of excitation energy and delay time. The experimental results reveal that the energy transfer efficiency is dependent on the excitation energy, i.e. the density of acceptors sites. As the excitation energy or delay time increases, the resonance phosphorescence does not broaden and shift gradually, rather a broad luminescence band develops about 290 cm?1 to lower energy of the resonance phosphorescence. The observation implies that energy transfer from high to low energy sites in this system is controlled by emission of phonons or vibrons. The data of time resolved experiments were analyzed in terms of a mechanism involving direct donor-acceptor excitation transport by exchange coupling. It was concluded that an isotropic twodimensional exchange interaction topology is consistent with energy transfer in this system.