• Title/Summary/Keyword: 4d orbital

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Electronic Structure of [NiS4]- Investigated by Single-Crystal EPR and Density Functional Theory

  • Min, Su-Young;Noh, Dong-Youn;Choi, Cheol-Ho;Lee, Hong-In
    • Journal of the Korean Magnetic Resonance Society
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    • v.16 no.1
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    • pp.78-90
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    • 2012
  • To understand the electronic structure of $[NiS_4]^-$ complex ions, two complexes with such $[NiS_4]^-$ core, $FcCH=CHPymCH_3[Ni(dmit)_2]$ (Pym = pyridinium, $dmit^{2-}$ = 2-thioxo-1,3-dithiole-4,5-dithiolate) and $FcCH=CHPymCH_3[Ni(dddt)_2]{\cdot}{\frac{1}{2}}H_2O$ ($dddt^{2-}=5,6-dihydro-1,4-dithiin-2,3-dithiolato$), were synthesized to be characterized by X-ray crystallography, single crystal electron paramagnetic resonance (EPR) and density functional theory (DFT) calculation. Powder EPR spectra show narrow g-anisotropy but the anisotropy is bigger in $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, indicating bigger spin density in Ni(III) d-orbital of $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, which is consistent to DFT results. EPR studies of the crystals of the complexes surprisingly suggest that the $g_y$-axis of $[Ni(dddt)_2]^-$ is approximately on or perpendicular to the $[NiS_4]^-$ plane while the $g_y$-axis of $[Ni(dmit)_2]^-$ is on the plane, though DFT study of the complexes of this study and previously reported $[NiS_4]^-$ complexes indicate that the $g_y$-axis is on the $[NiS_4]^-$ plane.

The Eye/Brain Radioactivity Ratio for Assessment of Graves' Ophthalmopathy (Graves병 안구증에서 $^{99m}Tc-DTPA$ 뇌신티그라피를 이용한 안구/뇌 방사능비에 관한 연구)

  • Lee, B.W.;Sung, S.K.;Park, W.;Suh, K.S.;Choi, D.J.;Kim, J.S.
    • The Korean Journal of Nuclear Medicine
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    • v.22 no.1
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    • pp.27-31
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    • 1988
  • In Graves' disease, changes in orbital tissue and structure are casued by inflammatory infiltation, which induces increase of capillary permeability and breakdown of blood-tissue barriers. Using the uptake of $^{99m}Tc-DTPA$ in inflammatory lesion, Eye/Brain radioactivity ratios in brain scintigraphy were evaluated in 15 normal controls and 40 Graves' patients. The results were as follows; 1) Eye/Brain radioactivity ratio was significantly higher in Graves' ophthalmopthy group than in control group (p < 0.005). 2) In Graves' ophthalmopathy, Eye/Brain radioactivity ratio was significantly higher in active (progressive) group than in inactive (non-progressive) group (p < 0.05). 3) There was no correlation between class of ATA classification of Graves' ophthalmopathy and Eye/Brain radioactivity ratio. 4) There was no correlation between Eye/Brain radioactivity ratio and serum activity of TBII. In conclusion, Eye/Brain radioactivity ratio using $^{99m}Tc-DTPA$ brain scintigraphy may be useful to determine the activity of Graves' ophthalmopathy and whether treatment of Graves' ophthalmopathy is necessary or not.

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In-orbit Stray light Performance Simulation for Geostationary Ocean Color Imagers

  • Jeong, Yu-Kyeong;Jeong, Soo-Min;Ryu, Dong-Ok;Kim, Sug-Whan;Hong, Jin-Suk;Youn, Heong-Sik;Woo, Sun-Hee;Kim, Seong-Hui
    • Bulletin of the Korean Space Science Society
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    • 2009.10a
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    • pp.49.4-50
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    • 2009
  • We report stray light modeling and analysis results for the current and proposed next generation ocean color imagers with Sun and the target area around Korean penninsular as viewed from geostationary orbit. The imagers used in this study are GOCI of 140mm in diameter and a proposed next generation GOCI (GOCI-II) of about 300mm in diameter. First, we built complete GOCI and GOCI-II 3D optical system models with the realistic surface characteristics. These optical models were incorporated into the in-house built Intergrated Ray Tracing (IRT) algorithm, connecting the Sun, the measurement target area and the instruments via single ray tracing computation for radiative transfer and scattering. The stray light level was then estimated for possible orbital configurations for science measurement and in-orbit calibration operation. The simulation details, results and their implications are presented.

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Conformational Preference of Alanine Dipeptide in the Gas Phase and in Solutions

  • Kim, Daeyou;Kang, Young-Kee
    • Proceedings of the Korean Biophysical Society Conference
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    • 2003.06a
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    • pp.73-73
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    • 2003
  • We report here the results on N-acetyl-N'-methylamide of alanine (Ac-Ala-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level with the 6-3l+G(d) basis set to investigate the conformational preference of alanine depending on the backbone torsion angles $\square$ and$\square$ in the gas phase, chloroform, and water. There are seven local minima (LM) in the gas phase and two additional LM are found in chloroform and water. These two additional LM A (an $\square$-helical structure) and F (a polyproline structure) are stabilized only in solutions. In the gas phase, the lowest LM is the conformation C with a C$\sub$7/ intramolecular hydrogen bond and the relative conformational energies range from 0.3 to 6.0 ㎉/mol. In chloroform, the lowest LM is the conformation E (an extended structure) and the relative conformational energies range from 0.7 to 4.9 ㎉/mol. In particular, we identified 14 possible transition states connecting between seven LM in the gas phase. The search for transition states probable in chloroform and water is now in progress.

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Ab Initio Conformational Study on Ac-Flp-NHMe: Stereoelectronic Effects on Proline Conformation

  • Song, Il-Keun;Kang, Young-Kee
    • Proceedings of the Korean Biophysical Society Conference
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    • 2003.06a
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    • pp.76-76
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    • 2003
  • We report here the results on N-acetyl-N'-methylamide of 4-fluoroproline (Ac-Flp-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level with the 6-31+G(d) basis set to investigate the stereoelectronic effects on the conformational preference of proline depending on the cis/trans peptide bonds and down/up puckerings along the backbone torsion angle $\square$ in the gas phase, chloroform, and water. In the gas phase, all potential energy surfaces for Ac-Flp-NHMe are quite similar to those of Ac-Pro-NHMe, except that up-puckered conformations are more stabilized than down-puckered ones. In chloroform and water, polyproline structures become dominant, whose populations are larger than those of Ac-Pro-NHMe. In chloroform and water, the populations of polyproline II (i.e., tF conformations) are quite similar to each other, but those of polyproline I (i.e., cF conformations) are larger by 5% in water than in chloroform. In particular, all cis populations for Ac-Flp-NHMe in the gas phase, chloroform, and water are decreased than those of Ac-Pro-NHMe.

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PHOTOMETRIC STUDY OF THE NEAR-CONTACT BINARY CN ANDROMEDAE

  • Lee Chung-Uk;Lee Jae-Woo
    • Journal of The Korean Astronomical Society
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    • v.39 no.1
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    • pp.25-30
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    • 2006
  • We completed four color light curves of the near-contact binary CN And during three nights from September to December 2004 using the 61-cm reflector and BV RI filters at Sobaeksan Observatory. We determined four new times of minimum light (two timings for primary eclipse, two for secondary). Newly obtained BV RI light curves and the radial velocity curves from Rucinski et a1. (2000) were simultaneously analyzed to derive the system parameters of CN And. We used the semi-detached mode 4 of the 2003-version of the Wilson-Devinney binary model, and interpreted the asymmetry of the light curve by introducing two spots; a cool spot on the primary component and a hot spot on the secondary component. New photometric parameters are not much different from those of Cicek et a1. (2005), and it is considered that the system is in the era of broken contact. From the orbital period study with all available timings including our data, we found a continous period decrease with a rate of $P_{obs}=--1.82{\times}10^{-7}\;d\;yr^{-1}$ that can be explained with two possible mechanisms. We think the most likely cause of the period decrease is a thermal mass transfer from the primary to the secondary component, rather than angular momentum loss due to a magnetic stellar wind.

Annealing Effect on $SnO_2$ Thin Films Properties ($SnO_2$ 박막 특성에 미치는 annealing 효과)

  • Park, Kyung-Hee;Seo, Yong-Jin;Lee, Woo-Sun;Park, Jin-Seong
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2003.05c
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    • pp.99-102
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    • 2003
  • Tin dioxide thin films were deposited at $375^{\circ}C$ on alumina substrate by metal-organic chemical vapor deposition process to find the relationship between physicochemical properties and the annealing treatments. The small grains with heat treatments grew to the bunch of grains and then showed the hillocks on the film surface. The thickness decreased with annealing treatment. The measured binding energy (BE) and branching ratio of the Sn 3d spin-orbital doublet were typical of oxidized states of Sn and the BE of the O1s core level of about 530~530.65eV also confirmed the presence of O-Sn bonds. The BE of oxygen and tin with annealing treatment shifted to higher position. O/Sn atomic ratios of films deposited at $375^{\circ}C$ for 2min and 4min were 1.99 and 2.01, respectively. The value of the atomic ratio O/Sn of films deposited at $375^{\circ}C$ for 2min changed from 1.99 to 2.45 with annealing treatment. Gas sensitivity depended on annealing temperature, the sensitivity increased with increasing annealing temperature.

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Validation of Launch Vibration Isolation Performance of the Passive Vibration Isolator for the Scientific Payload BioCabinet for CAS500-3 (차세대중형위성 3호 과학탑재체 바이오캐비넷용 수동형 진동절연기의 발사진동 저감성능 검증)

  • Dong-Jae Seo;Yeon-Hyeok Park;Young-Jin Lee;Ji-Seung Lee;Kyung-Hee Kim;Soon-Hee Kim;Chan-Hum Park;Hyun-Ung Oh
    • Journal of Aerospace System Engineering
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    • v.18 no.4
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    • pp.81-88
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    • 2024
  • The payload BioCabinet of CAS500-3 is designed for 3D stem cell differentiation, culture, and analysis utilizing bio 3D printing techniques in space. The 3D printing technique was initially developed for orbital use; however, it lacks separate validation for extreme launch vibration environments, necessitating a design that mitigates the launch load on the payload. This paper proposes a passive vibration isolator with a low-stiffness elastic support structure and high damping characteristics to reduce the launch loads affecting the BioCabinet. We explore the high-damping characteristics through the superelastic effects of SMA (Shape Memory Alloys) and a multi-layered structure incorporating viscoelastic tape. The effectiveness of the proposed vibration isolation system was confirmed via launch vibration tests on a qualification model.

Hydration Effect on the Intrinsic Magnetism of Natural Deoxyribonucleic Acid as Studied by EMR Spectroscopy and SQUID Measurements

  • Kwon, Young-Wan;Lee, Chang-Hoon;Do, Eui-Doo;Choi, Dong-Hoon;Jin, Jung-Il;Kang, Jun-Sung;Koh, Eui-Kwan
    • Bulletin of the Korean Chemical Society
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    • v.29 no.6
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    • pp.1233-1242
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    • 2008
  • The hydration effect on the intrinsic magnetism of natural salmon double-strand DNA was explored using electron magnetic resonance (EMR) spectroscopy and superconducting quantum interference device (SQUID) magnetic measurements. We learned from this study that the magnetic properties of DNA are roughly classified into two distinct groups depending on their water content: One group is of higher water content in the range of 2.6-24 water molecules per nucleotide (wpn), where all the EMR parameters and SQUID susceptibilities are dominated by spin species experiencing quasi one-dimensional diffusive motion and are independent of the water content. The other group is of lower water content in the range of 1.4-0.5 wpn. In this group, the magnetic properties are most probably dominated by cyclotron motion of spin species along the helical π -way, which is possible when the momentum scattering time (${\tau}_k$) is long enough not only to satisfy the cyclotron resonance condition (${\omega}_c{\tau}_k$ > 1) but also to induce a constructive interference between the neighboring double helices. The same effect is reflected in the S-shaped magnetization-magnetic field strength (M-H) curves superimposed with the linear background obtained by SQUID measurements, which leads to larger susceptibilities at 1000 G when compared with the values at 10,000 G. In particular, we propose that the spin-orbital coupling and Faraday's mutual inductive effect can be utilized to interpret the dimensional crossover of spin motions from quasi 1D in the hydrate state to 3D in the dry state of dsDNA.

Absolute Dimension and Pulsational Characteristics of the Eclipsing Binary EW Boo with a δ Sct Pulsator

  • Kim, Hye-Young;Hong, Kyeongsoo;Kim, Chun-Hwey;Lee, Jae Woo;Jeong, Min-Ji;Park, Jang-Ho;Song, Mi-Hwa
    • The Bulletin of The Korean Astronomical Society
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    • v.46 no.1
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    • pp.34.4-35
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    • 2021
  • We present the TESS photometry and our high-resolution spectra of the semi-detached Algol EW Boo. For an orbital period study, we collected all available times of minima including ours for the last 30 years. It is found that the eclipse timing variation of the system can be represented by a periodic oscillation of 18.5±1.0 yr plus a secular period increase with a rate of [dP/dt]orb=-6(±3)×10-8 d yr-1. From our observed spectra, the effective temperature of the primary star was determined to be Teff,1=8560±118 K. From a simultaneous analysis of the TESS light and our double-lined radial velocity curves, the absolute masses, radii, and luminosities are M1=2.30±0.07M, M2=0.38±0.01M, R1=1.92±0.02 R, R2=1.27±0.01 R, L1=1.92±0.02 L, and L2=0.752±0.007 L, respectively. Multiple frequency analyses were carried out for the light residuals after subtracting the binary star model. We detected a total of 75 frequencies in the region of 16.50-104.8 day-1. Our results demonstrate that the more hotter primary star of EW Boo is a δ Sct pulsator by considering its position in the δ Scuti region of the Cepheid instability strip and pulsational characteristics.

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