• Bulletin of the Korean Chemical Society
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• 제31권12호
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• pp.3553-3560
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• 2010

A new hydrazone derivative compound has been synthesized and characterized by IR, $^1H$-NMR, $^{13}C$-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound crystallizes in monoclinic space group C2/c. In addition to the crystal structure from X-ray experiment, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-31G(d, p) methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine conformational flexibility, molecular energy profile of (1) was obtained by semi-empirical (AM1) calculation with respect to a selected degree of torsional freedom, which was varied from $-180^{\circ}$ to $+180^{\circ}$ in steps of $10^{\circ}$. Molecular electrostatic potential of the compound was also performed by the theoretical method.

• 대한화학회지
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• 제63권1호
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• pp.29-36
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• 2019

A potentially tetradentate Schiff base ligand, 2-((2-((pyridin-2-ylmethylene)amino)ethyl)amino)ethan-1-ol (PMAE), and its cadmium(II) complex, [$Cd(PMAE)I_2$] (1), were prepared and characterized by elemental analysis, FT-IR, Raman, $^1H$ and $^{13}C$ NMR spectroscopies and single-crystal X-ray diffraction. In the crystal structure of 1, the cadmium atom has a slightly distorted square-pyramidal geometry and a $CdN_3I_2$ environment in which the PMAE acts as an $N_3$-donor. In the crystal packing of the complex, the alcohol and amine groups of the coordinated ligands participate in hydrogen bonding with iodide ions and form $R^2{_2}(14)$ and $R^2{_2}(8)$ hydrogen bond motifs, respectively. In addition to the hydrogen bonds, the crystal network is stabilized by ${\pi}-{\pi}$ stacking interactions between pyridine rings. The thermodynamic stability of the isolated ligand and its cadmium complex along with their charge distribution patterns were studied by DFT and NBO analysis.

• 분석과학
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• 제36권2호
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• pp.70-79
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• 2023

The synthesis of the Mannich base as a ligand (L) N-(morpholino (phenyl) methyl) acetamide is the subject of this study. Elemental analyses, FT-IR spectra, UV-vis, ¹H-NMR, and magnetic measurements were used to confirm the synthesis of the [Ni(L)₂]Cl₂ complex, thermal analysis (TG/DTG), atomic absorption, and scanning, and structurally explained as electron microscopy (SEM), and X-ray powder diffraction (XRD) methods. The melting point of the complex and its molar conductivity were also measured. The suggested geometries of the complexes formed have a tetrahedral structure, according to the data acquired using various techniques. Theoretical approaches to the complex formation have been investigated. For molecular mechanics and semi-empirical calculations, the HYPERCHEM6 program had been used. The effect of the novel Ni(II) complex on the cancer cell Hepa-2 (human hepatocellular ademocarcinoma), that is the human laryngeal cancer, was studied. It has been found that these ligand and complex have potent effects on the cancer cell. The antibacterial activity of the free ligand and its complex was evaluated against two kinds of human pathogenic bacteria. The first category is Gram-positive (Staphylococcus aureas, epiderimids), whereas the second group is Gram-negative (Psedamonas aeruginosa, Escherichia coli) (from the diffusion method). Finally, it was discovered that various chemicals had varied growth-inhibiting effects on bacteria.

• The Korean Journal of Ceramics
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• 제6권1호
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• pp.21-26
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• 2000

Nanosized powders of trimetallic orthoferrites containing La and Sm in different ratios were synthesised by the thermal decomposition at low temperatures of the corresponding hexacyanocomplexes. The precursors and their decomposition products were analyzed by simultaneous thermogravimetric and differential thermal analysis (TG/DTA), x-ray diffraction (XRD) and Raman spectroscopy. Single phase trimetallic precursors and oxides were obtained. The crystal structure of the perovskitic oxides was orthorhombic, and the lattice parameters were affected by the ionic size of the rare earth elements present in the oxides. Raman spectroscopy showed a disorder effect in the vibrational bands with increasing the La content.

• 한국결정학회지
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• 제3권2호
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• pp.129-132
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• 1992

동일한 면간거리와 동일한 강도를 갖는 면들의 수로써 정의되는 한 면형(form)의 다중도 인자를 11개의 Laue군의 대칭성에 기초하여 국표화하였다.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회A
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• pp.1663-1666
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• 2007

The finite element method is applied to analyze the deformation mechanisms in the closed-cell Al foam under the compression. The modeling of the real cellular structure proceeds with the concept of the reverse engineering. First of all, the small, $10{\times}\;10{\times}\;10mm^3$ sized specimens of the closed-cell Al foam are prepared. The micro focus X-ray CTsystem of SHIMADZU Corp. is used to scan the full structures of the specimens. The scanned structures are converted to the geometric surfaces and solids through the software for 3-D scan data processing, RapidFormTMof INUS Tech. Inc. Then the solid meshes are directly generated on the converted geometric solids for the finite element analysis. The large elastic-plastic deformation and 3-D contact problems for the Al cellular material are considered. The clear and successful analysis for the deformation mechanisms in the closed-cell Al foam is carried out through the comparison of the numerical results in this research with the referred experimental ones.

• 한국결정성장학회지
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• 제8권3호
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• pp.435-441
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• 1998

리튬 이온전지의 양극으로 사용되는 Li-SGICs를 혼합가압법에 의하여 Li의 함유량에 따라 합성하였다. 이들 합성된 화합물을 X-선 회절법 및 DSC 열 분석법을 이용하여 특성화하였다. X-선 회절 분석결과에 의하며 리튬의 함유량이 증가함에 따라 낮은 stage가 관찰되었으나, 각각의 화합물들은 혼재된 stage를 가지고 있음이 나타났다. Li30wt%-SGIC의 경우 지배적으로 1stage의 구조가 나타났지만 순수한 1stage의 화합물은 얻을 수가 없었고, 이는 인조 흑연의 구조적 특성 때문으로 예상할 수 있다. DSC에 의한 열역학적 결과로부터 화합물에 대한 엔탈피의 변화량($\Delta$H)과 엔트로피의 변화량($\Delta$S)을 구하였다. 이들로부터 Li-SGIC의 발열반응과 흡열반응의 결과들은 인조 흑연사이에 존재하던 리튬이 열에 의하여 deintercalation이 일어날 때의 열적 안정성과 관련이 있음을 알 수 있었다. 또한 열적 변이가 일어나는 동안 Li30wt%-SGIC의 구조변화에 대하여 토론하였다.

• 대한화학회지
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• 제55권2호
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• pp.251-255
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• 2011

3,4,5-Trimethoxybenzaldehyde과 p-nitrotoluene을 출발물질로 하여 두 단계 반응으로 (E)-4'-amino-3,4,5-trimethoxystilbene을 합성할 수 있는 합성 방법을 개발하였으며, 이 화합물에 대한 결정 구조를 X-ray 회절분석법으로 결정하였다.

• 천문학회보
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• 제36권1호
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• pp.35.2-35.2
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• 2011

We have investigated a coronal jet near the limb on 2010 June 27 by Hinode/X-Ray Telescope (XRT), EUV Imaging Spectrograph (EIS), SDO/Atmospheric Imaging Assembly (AIA), and STEREO. From EUV (AIA and EIS) and soft X-ray (XRT) images we identify the erupting jet feature in cool and hot temperatures. Using the high temporal and multi wavelength AIA images, we found that the hot jet preceded its associated cool jet and their structures are well consistent with the numerical simulation of the emerging flux-reconnection model. From the spectroscopic analysis, we found that the jet structure changes from blue shift to red one with time, which may indicate the helical structure of the jet. The STEREO observation, which enables us to observe this jet on the disk, shows that there was a dim loop associated with the jet. On the other hand, we found that the structure of its associated active region seen in STEREO is similar to that in AIA observed 5 days before. Based on this fact, we compared the jet morphology on the limb with the magnectic fields extrapolated from a HMI vector magnetogram of this active region observed on the disk. Interestingly, the comparison shows that the open and closed magnetic field configuration correspond to the jet and the dim loop, respectively, as the Shibata's jet model predicted.

• Current Applied Physics
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• 제18권11호
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• pp.1190-1195
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• 2018

By employing soft X-ray magnetic circular dichroism (XMCD), soft X-ray absorption spectroscopy (XAS), and photoemission spectroscopy (PES), we have investigated the electronic structure of the candidate zero-moment half-metallic $Mn_3Ga$. We have studied the ball-milled and annealed $Mn_3Ga$ powder samples that exhibit nearly zero magnetization. Mn 2p XAS revealed that Mn ions in $Mn_3Ga$ are nearly divalent for both of the Mn ions having the locally octahedral symmetry and those having the locally tetrahedral symmetry. The measured Mn 2p XMCD spectrum of $Mn_3Ga$ is very similar to that of ferrimagnetic $MnFe_2O_4$ having divalent Mn ions. The sum-rule analysis of the Mn 2p XMCD spectrum shows that both the spin and orbital magnetic moments of Mn ions in $Mn_3Ga$ are negligibly small, in agreement with the nearly compensated-ferrimagnetic ground state of $Mn_3Ga$. The valence-band PES spectrum of $Mn_3Ga$ agrees well with the calculated density of states, supporting the half-metallic electronic structure of $Mn_3Ga$.