• 제목/요약/키워드: 4d orbital

검색결과 110건 처리시간 0.032초

비교 분자 유사성 지수분석(CoMSIA) 방법에 따른 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chlore-4-fluorobenzene 유도체들의 Protox 저해 활성에 관한 이해 (Understanding the Protox Inhibition Activity of Novel 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene Derivatives Using Comparative Molecular Similarity Indices Analysis (CoMSIA) Methodology)

  • 송종환;박경용;성낙도
    • Applied Biological Chemistry
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    • 제47권4호
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    • pp.414-421
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    • 2004
  • 새로운 5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzenes 유도체들의 구조 변화에 의한 벼(Orysa sativa L.)와 논피 (Echinochloa crus-galli) 뿌리와 줄기 부위의 protox 저해활성에 대한 3차원적 구조-활성관계(3D-QSAR)에 근거하여(성낙도, 등 (2004) 한국응용생명화학회지 47(3), 351-356) 비교분자 유사성 지수분석(CoMSIA) 방법으로 연구하였다. 두 초종의 부위별 protox 저해활성에 관한 CoMSIA 모델들은 수소결합 주게장이 제외된 입체장, 정전기장, 소수성장, 수소결합 받게장 등으로 조합된 CoMSIA장과 부가적 설명 인자로서 LUMO 분자 궤도장, 몰라 굴절을(MR) 및 쌍극자 능율(DM) 등이 추가된 조건에서 유도되었다. 방제 대상인 논피에 대한 모델이 벼에 대한 모델보다 양호하였으며 논피에 대한 모델은 cross-validated $r^2\;_{cv.}$$(q^2=0.871{\sim}0.913)$과 non cross-validated $r^2\;_{ncv.}$$(0.936{\sim}0.920)$ 그리고 PRESS 값$(0.255{\sim}0.273)$에 근거하여 매우 좋은 예측성을 나타내었다. 그리고 protox 저해 활성은 분자의 입체장$(5.4{\sim}15.7%)$ 및 소수성장$(68.0{\sim}84.3%)$과 높은 상관성을 보였다. 이같은 CoMSIA 분석결과, 논피에 대한 선택적인 protox 저해활성은 C-phenyl 고리상 ortho-위치가 steric bulky 할수록 클 것으로 예상되었다.

Potential Energy Surfaces for Ligand Exchange Reactions of Square Planar Diamagnetic PtY2L2 Complexes:Hydrogen Bond (PtY2L2···L') versus Apical (Y2L2Pt···L') Interaction

  • Park, Jong-Keun;Kim, Bong-Gon
    • Bulletin of the Korean Chemical Society
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    • 제27권9호
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    • pp.1405-1417
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    • 2006
  • The geometrical structures, potential energy surfaces, and energetics for the ligand exchange reactions of tetracoordinated platinum $(PtY_2L_2\;:\;Y,\;L=Cl^-,\;OH^-,\;OH_2,\;NH_3)$ complexes in the ligand-solvent interaction systems were investigated using the ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The potential energy surfaces for the ligand exchange reactions used for the conversions of $(PtCl_4\;+\;H_2O)^{^\ast_\ast}\;to\;[PtCl_3(H_2O)\;+\;Cl^-]$ and $[Pt(NH_3)_2Cl_2\;+\;H_2O]$$[Pt(NH_3)_2Cl_2\;+\;H_2O]$ to $[Pt(NH_3)_2Cl(H_2O)\;+\;Cl^-] $ were investigated in detail. For these two exchange reactions, the transition states $([PtY_2L_2{\cdot}{\cdot}{\cdot}L^\prime])^{^\ast_\ast} $ correspond to complexes such as $(PtCl_4{\cdot}{\cdot}{\cdot}H_2O)^{^\ast_\ast}$ and $[Pt(NH_3)_2Cl_2{\cdot}{\cdot}{\cdot}H_2O]^{^\ast_\ast}$, respectively. In the transition state, $([PtCl_4{\cdot}{\cdot}{\cdot}H_2O]^{^\ast_\ast}$ and $[Pt(NH_3)_2Cl_2{\cdot}{\cdot}{\cdot}H_2O]]^{^\ast_\ast})$ have a kind of 6-membered $(Pt-Cl{\cdot}{\cdot}{\cdot}HOH{\cdot}{\cdot}{\cdot}Cl)$ and $(Pt-OH{\cdot}{\cdot}{\cdot}Cl{\cdot}{\cdot}{\cdot}HN)$ interactions, respectively, wherein a central Pt(II) metal directly combines with a leaving $Cl^-$ and an entering $H_2O$. Simultaneously, the entering $H_2O$ interacts with a leaving $Cl^-$. No vertical one metal-ligand interactions $([PtY_2L_2{\cdot}{\cdot}{\cdot}L^\prime]) $ are found at the axial positions of the square planar $(PtY_2L_2)$ complexes, which were formed via a vertically associative mechanism leading to $D_{3h}$ or $C_{2v}$-transition state symmetry. The geometrical structure variations, molecular orbital variations (HOMO and LUMO), and relative stabilities for the ligand exchange processes are also examined quantitatively. Schematic diagrams for the dissociation reactions of {PtCl4(H2O)n(n=2,4)} into {$PtCl_3(H_2O)_{(n-2)}\;+\;Cl^-(H_2O)_2$} and the binding energies {$PtCl_4(H_2O)_n$(n = 1-5)} of $PtCl_4$ with water molecules are drawn.

LATEST RESULTS OF THE MAXI MISSION

  • MIHARA, TATEHIRO
    • 천문학논총
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    • 제30권2호
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    • pp.559-563
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    • 2015
  • Monitor of All-sky X-ray Image (MAXI) is a Japanese X-ray all-sky surveyer mounted on the International Space Station (ISS). It has been scanning the whole sky since 2009 during every 92-minute ISS rotation. X-ray transients are quickly found by the real-time nova-search program. As a result, MAXI has issued 133 Astronomer's Telegrams and 44 Gamma-ray burst Coordinated Networks so far. MAXI has discovered six new black holes (BH) in 4.5 years. Long-term behaviors of the MAXI BHs can be classified into two types by their outbursts; a fast-rise exponential-decay type and a fast-rise flat-top one. The slit camera is suitable for accumulating data over a long time. MAXI issued a 37-month catalog containing 500 sources above a ~0.6 mCrab detection limit at 4-10 keV in the region ${\mid}{b}{\mid}$ > $10^{\circ}$. The SSC instrument utilizing an X-ray CCD has detected diffuse soft X-rays extending over a large solid angle, such as the Cygnus super bubble. MAXI/SSC has also detcted a Ne emission line from the rapid soft X-ray nova MAXI J0158-744. The overall shapes of outbursts in Be X-ray binaries (BeXRB) are precisely observed with MAXI/GSC. BeXRB have two kinds of outbursts, a normal outburst and a giant one. The peak dates of the subsequent giant outbursts of A0535+26 repeated with a different period than the orbital one. The Be stellar disk is considered to either have a precession motion or a distorted shape. The long-term behaviors of low-mass X-ray binaries (LMXB) containing weakly magnetized neutron stars are investigated. Transient LMXBs (Aql X-1 and 4U 1608-52) repeated outbursts every 200-1000 days, which is understood by the limit-cycle of hydrogen ionization states in the outer accretion disk. A third state (very dim state) in Aql X-1 and 4U 1608-52 was interpreted as the propeller effect in the unified picture of LMXB. Cir X-1 is a peculiar source in the sense that its long-term behavior is not like typical LMXBs. The luminosity sometimes decreases suddenly at periastron. It might be explained by the stripping of the outer accretion disk by a clumpy stellar wind. MAXI observed 64 large flares from 22 active stars (RS CVns, dMe stars, Argol types, young stellar objects) over 4 years. The total energies are $10^{34}-10^{36}$ erg $s^{-1}$. Since MAXI can measure the spectrum (temperature and emission measure), we can estimate the size of the plasma and the magnetic fields. The size sometimes exceeds the size of the star. The magnetic field is in the range of 10-100 gauss, which is a typical value for solar flares.

Anthropometric Analysis of Facial Foramina in Korean Population: A Three-Dimensional Computed Tomographic Study

  • Lim, Jung-Soo;Min, Kyung-Hee;Lee, Jong-Hun;Lee, Hye-Kyung;Hong, Sung-Hee
    • 대한두개안면성형외과학회지
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    • 제17권1호
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    • pp.9-13
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    • 2016
  • Background: Position of the facial foramina is important for regional block and for various maxillofacial surgical procedures. In this study, we report on anthropometry and morphology of these foramina using three-dimensional computed tomography (3D-CT) data. Methods: A retrospective review was performed for all patients who have undergone 3D-CT scan of the facial skeleton for reasons other than fracture or deformity of the facial skeleton. Anthropometry of the supraorbital, infraorbital, and mental foramina (SOF, IOF, MF) were described in relation to facial midline, inferior orbital margin, and inferior mandibular margin (FM, IOM, IMM). This data was analyzed according to sex and age. Additionally, infraorbital and mental foramen were classified into 5 positions based on the anatomic relationships to the nearest perpendicular dentition. Results: The review identified 137 patients meeting study criteria. Supraorbital foramina was more often in the shape of a foramen (62%) than that of a notch (38%). The supraorbital, infraorbital, and mental foramina were located 33.7 mm, 37.1 mm, and 33.7 mm away from the midline. The mean vertical distance between IOF and IOM was 13.4 mm. The mean distance between MF and IMM was 21.0 mm. The IOF and MF most commonly coincided with upper and lower second premolar dentition, respectively. Between the sex, the distance between MF and IMM was significantly higher for males than for female. In a correlation analysis, SOF-FM, IOF-FM and MF-FM values were significantly increased with age, but IOF-IOM values were significantly decreased with age. Conclusion: In the current study, we have reported anthropometric data concerning facial foramina in the Korean population, using a large-scale data analysis of three-dimensional computed tomography of facial skeletons. The correlations made respect to patient sex and age will provide help to operating surgeons when considering nerve blocks and periosteal dissections around the facial foramina.

Hexahydroxybenzene Triscarbonate($C_9O_9$)와 유사화합물들의 ab initio 연구 (Ab Initio Studies of Hexahydroxybenzene Triscarbonate ($C_9O_9$) and Analogous Compounds ($C_9S_9,\;C_9O_6S_3,\;C_9O_3S_6$))

  • 권영희;구민수
    • 대한화학회지
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    • 제40권4호
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    • pp.219-228
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    • 1996
  • ab initio 방법을 이용하여 hexahydroxbenzene triscarbonate($C_9O_9$)와 이와 유사한 화합물($C_9O_9,C_9O_6S_3,C_9O_3S_9$)들의 평형구조(equilibrium geometry)와 에너지를 HF와 MP2 level에서 구하였다. 계산결과 이들 화합물은 모드 $C_{3v}$ bowl형 구조보다는 $D_{3h}$ 평면형구조가 더 안정함을 알 수 있었다. $HF/3-21G^*$ level에서 조화진동수(harmonic vibrational frequency)를 계산하였고 각각의 진동방식(vibrational mode)을 비교, 분석하였으며, $HF/63G^*$ level에서 구한 Mulliken population과 natural population을 이용하여 화합물들의 결합특성에 대하여 연구하였다. 또한 이들 화합물들의 열분해 의해서 생성되는 $C_6O_6$$C_6S_6$의 전자구조와 결합특성에 대한 연구를 HF와 MP2 level에서 하였다. 그리고 화합물들이 열분해하여 $C_6O_6,\;C_6S_6$, CO, 그리고 CS로 분리될 때의 필요한 에너지를 $HF/3-21G^*$ level에서 계산하여 열분해에 필요한 대략적인 에너지 장벽을 예상하여 보았다.

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흰쥐를 대상으로 한 양파주의 알코올성 지방간 개선 효과 (Protective Effect of Onion Wine on Alcoholic Fatty Liver in Rats)

  • 김주연;서윤정;박중협;노상규
    • 한국식품영양과학회지
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    • 제45권4호
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    • pp.467-473
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    • 2016
  • 본 연구에서는 흰쥐를 이용하여 양파주의 섭취가 알코올성 지방간 증상 완화에 미치는 영향을 조사하였다. Lieber-DeCarli 액체 표준식이만 공급받는 동물군을 대조군, 대조군 표준식이의 탄수화물 대신에 에탄올로 열량을 대체한 액체식이를 공급받는 동물군을 에탄올군, 에탄올로 열량을 대체한 식이에 양파주를 추가로 공급받는 동물군을 양파주군으로 설정하여 6주 동안 공급하였다. Lieber-DeCarli 식이공급 전, 3주째 그리고 6주째에 혈액을 채취하였고, 간은 6주째 혈액 채취 직후 적출하였다. 양파주 농축액의 섭취로 인해 혈액의 중성지방과 총콜레스테롤 농도는 에탄올군에 비해 현저히 감소하였다. 혈액의 ALT, AST, ALP 농도 모두 에탄올군에 비해 양파주군에서 감소한 것으로 나타났다. 또한 간 조직의 총지질과 콜레스테롤의 농도 모두 양파주의 공급으로 현저히 감소하였으며, 주요 지방산 비교에서도 대부분의 지방산이 에탄올군에 비해 양파주군에서 농도가 감소한 것으로 나타나 양파주의 공급이 간 조직의 지방산 축적도 억제한 것으로 나타났다. 본 실험을 통해 양파주가 알코올 섭취로 증가한 혈중 지질 수준과 간 기능 지표 수준을 개선하는 효과를 나타냈으며, 지방간 형성이 유의적으로 억제되는 것을 간 조직 지방분석을 통해 확인하였다. 이렇게 개선된 지표들을 바탕으로 양파주의 섭취는 간 조직 보호 효과와 알코올성 지방간의 개선 효과를 유도할 수 있을 것으로 판단된다.

Head and neck extra nodal NHL (HNENL) - Treatment Outcome and Pattern of failure - A Single Institution Experience

  • Giridhar, Prashanth;Mallick, Supriya;Bhasker, Suman;Pathy, Sushmita;Mohanti, Bidhu Kalyan;Biswas, Ahitagni;Sharma, Atul
    • Asian Pacific Journal of Cancer Prevention
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    • 제16권15호
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    • pp.6267-6272
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    • 2015
  • Background: Extra nodal lymphoma (ENL) constitutes about 33 % of all non-Hodgkin's lymphoma. 18-28% develops in the head and neck region. A multimodality treatment with multi-agent chemotherapy (CT) and radiotherapy (RT) is considered optimum. Materials and Methods: We retrieved the treatment charts of patients of HNENL treated in our institute from 2001-2012. The charts were reviewed and the demographic, treatment details and outcome of HNENL patients were retrieved using predesigned pro-forma. Results: We retrieved data of 75consecutive patients HNENL. Median age was 47years (Range: 8-76 years). Of the 75 patients 51 were male and 24 were female. 55patients were evaluable. The patient and tumor characteristics are summarized in Table 1. All patients were staged comprehensively with contrast enhanced computed tomography of head, neck, thorax, abdomen, pelvis and bone marrow aspiration and biopsy 66 patients received a combination multi-agent CT with CHOP being the commonest regimen. 42 patients received 4 or lesser number of cycles of chemotherapy whereas 24received more than 4 cycles chemotherapy. Post radiotherapy, 41 out of 42 patients had a complete response at 3 months. Only 21patients had a complete response after chemotherapy. All patients received radiation (mostly involved field radiation) as a part of the treatment. The median radiation dose was 45 Gray (Range: 36 Gray-50 Gray). The radiation was planned by 2D fluoro simulation based technique in 37cases and by 3 Dimensional conformal radiation therapy (3DCRT) in 36 cases. Two patients were planned by the intensity modulated radiation therapy (IMRT) technique. IMRT was planned for one thyroid and one nasal cavity primary. 5 patients experienced relapse after a median follow up of 19 months. The median survival was not reached. The estimated two and three year survival were 92.9% (95%CI- 68.6- 95.35) and 88% (95%CI- 60.82 - 92.66) respectively. Univariate analysis revealed higher stage and poorer baseline performance status to be significantly associated with worse progression free survival. 5 patients progressed (relapse or primary disease progression) after treatment. Of the 5 patients, two patients were primary orbital NHL, two patients had NHL nasal cavity and one was NHL thyroid. Conclusions: Combined modality treatment in HNENL confers excellent disease control with acceptable side effects.

X-RAY ASTRONOMY EXPERIMENT ON THE INDIAN SATELLITE IRS-P3

  • AGRAWAL P. C.;PAUL B.;RAO A. R.;SHAH M. R.;MCKERJEE K.;VARIA M. N.;YADAV J. S.;DEDHIA D. K.;MALKAR J. P.;SHAH P.;DAMLE S. V.;MARAR T. M. K.;SEETHA S.
    • 천문학회지
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    • 제29권spc1호
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    • pp.429-432
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    • 1996
  • An x-ray astronomy experiment consisting of three collimated proportional counters and an X-ray Sky Monitor (XSM) was flown aboard the Indian Satellite IRS-P3 launched on March 21, 1996 from SHAR range in India. The Satellite is in a circular orbit of 830 km altitude with an orbital inclination of $98^{\circ}$ and has three axis stabilized pointing capability. Each pointed-mode Proportional Counter (PPC) is a multilayer, multianode unit filled with P-10 gas ($90\%$ Ar + $10\%\;CH_4$) at 800 torr and having an aluminized mylar window of 25 micron thickness. The three PPCs are identical and have a field of view of $2^{\circ}{\times}2^{\circ}$ defined by silver coated aluminium honeycomb collimators. The total effective area of the three PPCs is about 1200 $cm^2$. The PPCs are sensitive in 2-20 keV band. The XSM consists of a pin-hole of 1 $cm^2$ area placed 16 cm above the anode plane of a 32 cm$\times$32 cm position sensitive proportional counter sensitive in 3-8 keV interval. The position of the x-ray events is determined by charge division technique using nichrome wires as anodes. The principal objective of this experiment is to carry out timing studies of x-ray pulsars, x-ray binaries and other rapidly varying x-ray sources. The XSM will be used to detect transient x-ray sources and monitor intensity of bright x-ray binaries. Observations of black-hole binary Cyg X-1 and few other binary sources were carried out in early May and July-August 1996 period. Details of the x-ray detector characteristics are presented and preliminary results from the observations are discussed.

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As 조성비에 따른 InAsSb alloy 유전함수와 전이점 연구

  • 황순용;윤재진;김태중;;김영동;김혜정;;송진동
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2009년도 제38회 동계학술대회 초록집
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    • pp.161-161
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    • 2010
  • InAsSb alloy system 은 HgCdTe 를 대체하는 적외선 광소자 및 검출기 등에 응용이 가능한 유망한 물질이지만 정확한 유전함수 및 전이점의 연구는 미흡한 실정이다. 본 연구에서는 타원 편광 분석법을 이용하여 1.5 ~ 6 eV 의 분광 영역에서 As 조성비를 각기 (x = 0, 0.127, 0.337, 0.491, 0.726 및 1.00) 다르게 한 $InAs_xSb_{1-x}$ alloy의 유전함수를 측정하였다. 또한 표면에 자연산화막을 제거하기 위하여 Methanol 과 DI Water 로 표면을 세척 한 후 $NH_4OH$, Br in Methanol, HCl 등으로 적절한 화학적 에칭을 하여 산화막을 제거함으로서 순수한 InAsSb 의 유전함수를 측정할 수 있었다. 측정된 InAsSb 유전함수를 Standard analytic critical point line shape 방법으로 As 조성비에 따른 에너지 전이점을 얻을 수 있었다. 또한 얻어진 에너지 전이점 값을 이용하여 linear augmented Slater-type orbital 방법으로 전자 밴드 구조 계산을 하였고, 이를 바탕으로 $E_0$, $E_1$, $E_2$ 전이점 지역의 여러 전이점 ($E_1$, $E_1+\Delta_1$, $E_0'$, $E_0'+\Delta_0'$, $E_2$, $E_2+\Delta_2$, $E_2'$, $E_2'+\Delta_2$, $E_1'$) 의 특성을 정확히 정의할 수 있었다. 또한 As 조성비가 증가하면서 $E_2$, $E_2+\Delta_2$, $E_2'$, $E_2'+\Delta_2$ 전이점들이 서로 교차 되는 것을 발견하였고, 저온에서만 관측이 가능하였던 InSb 의 두 saddle-point (${\Delta_5}^{cu}-{\Delta_5}^{vu}$, ${\Delta_5}^{cl}-{\Delta_5}^{vu}$)를 상온에서 찾아내었다. 타원 편광 분석법을 이용한 전이점 연구 및 물성 분석은 InAsSb alloy 의 광학적 데이터베이스를 확보하는 성과와 더불어 새로운 디바이스기술 및 광통신 산업에도 유용한 정보가 될 것이다.

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N1,N2-bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide의 크롬(III), 망간(II), 철(III), 코발트(II), 니켈(II), 구리(II), 루테늄(III) 및 산화 지르코늄(II) 착물에 대한 합성과 분광학 및 생물학적 연구 (Synthesis, Spectroscopic, and Biological Studies of Chromium(III), Manganese(II), Iron(III), Cobalt(II), Nickel(II), Copper(II), Ruthenium(III), and Zirconyl(II) Complexes of N1,N2-Bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide)

  • Al-Hakimi, Ahmed N.;Shakdofa, Mohamad M.E.;El-Seidy, Ahemd M.A.;El-Tabl, Abdou S.
    • 대한화학회지
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    • 제55권3호
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    • pp.418-429
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    • 2011
  • [ $N^1,N^2$ ]bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide ($H_4L$, 1) 의 새로운 크롬(III), 망간(II), 철(III), 코발트(II), 니켈(II), 구리(II), 루테늄(III) 및 산화 지르코늄(II) 착물을 합성하여 원소분석, 물리적 성질 및 분광학적으로 특성을 규명하였다. 분광학적 결과를 통해 이 리간드는 $[H_4LMX_2(H_2O)]{\cdot}nH_2O$ (M = Cu(II), Ni(II), Co(II), X = Cl 또는 $NO_3$)의 일반식을 갖는 착물2-5에서는 중성의 삼배위 리간드로 행동한다. 또는 $[H_4L(ZrO)_2Cl_2]{\cdot}8H_2O$ 의 일반식을 갖는 착물 6-9 에서는 이염기성 육배위 리간드로 행동한다. DMF 용액에서의 몰전기전도도 실험결과 이들 착물은 비이온성을 나타낸다. 고체 구리착물 2, 5 및 6 의 ESR 스펙트럼에서 $g_{\parallel}$ >g> $g_e$을 보이는데, 이는 일그러진 팔면체구조와 큰 공유결합성을 갖는 $d{_x}^2{_{-y}}^2$ 오비탈에 비공유 전자쌍이 존재함을 의미한다. 이합체 구리(II) 착물 $[H_2LCu_2Cl_2(H_2O)_4]{\cdot}3H_2O$ (6)에 대해 두 구리원자 사이의 거리를 ESR 스펙트럼으로부터 추정한 parallel component 의 field zero splitting 파라메타를 이용하여 계산하였다. 이들 화합물의 항박테리아 및 항균 활성도를 측정한 결과, 몇가지 금속 착물의 경우 표준시약인 tetracycline (박테리아) 및 Amphotricene B (균류)보다 더 큰 저해효과를 보였다.