• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.546-550
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• 2008

The title compound of nicotinato lead(II) complex [Pb$(C_5H_4NCOO)_2$] has been optimized at B3LYP/LANL2DZ and HF/LANL2DZ levels of theory. The calculated results show that the lead(II) ion adopts 2- coordinate geometry, which is the same as its crystal structure and different from the 4-coordinate geometry of isonicotinato lead(II) complex. Atomic charge distributions indicate that during forming the title compound, each nicotinic acid ion transfers their negative charges to central lead(II) ion. The electronic spectra calculated by B3LYP/LANL2DZ level show that there exist two absorption bands, which have some red shifts compared with those of isonicotinato lead(II) complex and the electronic transitions are mainly derived from intraligand $\pi$ -$\pi$ transition and ligand-to-metal charge transfer (LMCT) transition. CIS-HF method is not suitable for the system studied here. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained. The second order optical nonlinearity was calculated, and the molecular hyperpolarizability was $1.147754{\times}10^{-30}$ esu.

• Bulletin of the Korean Chemical Society
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• 제32권4호
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• pp.1221-1227
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• 2011

Ethyl pyruvate (EP) is known as a scavenger of reactive oxygen species (ROS) in the body through its role in the donation of diketone groups to metals to form an EP-metal complex. In order to develop a method for the quantification of EP in biological media, a sensitive and specific, high-performance liquid chromatographyelectrospray ionization-mass spectrometry (HPLC-ESI/MS) method is used to determine the EP-alkali metal ion binding species. The analyte was separated on a ZORBOX SB-C8 ($3.5{\mu}m$, $30mm{\times}2.1mm$ I.D.) column and analyzed in selected ion monitoring (SIM) mode with a positive ESI interface using the m/z 255 $[2M + Na]^+$ ion. The method was validated over the concentration range of $0.5-60.0\;{\mu}g$/mL under 1/9 (v/v) of acetonitrile/methanol solvent system with flow rate 0.05 mL/min. The limit of quantification (LOQ) was $0.5{\mu}g$/mL.

• 한국전기전자재료학회논문지
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• 제17권9호
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• pp.960-966
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• 2004

On the bases of the results from "Additive Coating of BaTiO$_3$ Powder using Sol Coating Method I", experimental condition was defined. Representative additives for BaTiO$_3$, that is to say, Mg, Ca and Mn were experimented. The sources of the metal ion were used by organometal complex. As added it, the stability of BaTiO$_3$ sol was evaluated. Mg and Ca were stable, however, The solubility limit of Mn-ATH was 0.05 mol ratio in Mn-ATH/sol. The solubility limit of Mg ion in BaTiO$_3$ was lower than 2 mol%. From the x Ray diffraction patterns, lattice parameters were different with temperature and additives, because the solubility of metal ion was varied in BaTiO$_3$. The dielectric constant of BaTiO$_3$ powders which coated with the 1.5 mol% Mg and calcined at 1200$^{\circ}C$ was increased with 20%.

• Bulletin of the Korean Chemical Society
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• 제17권5호
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• pp.424-428
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• 1996

TlCl2(TCNQ)2.5 and Tl(TCNQ)3 were obtained from the reaction of LiTCNQ (TCNQ=tetracyanoquinodimethane) and TlX3 (X=Cl and NO3). These compounds were characterized by spectroscopic(IR, UV, EPR), electrochemical methods, and electrical conductivity measurements. Thermal analysis (TG, DSC) was also conducted. The room temperature electrical conductivities of these compounds are in the range of semiconductors. Spectroscopic studies indicate that Tl(TCNQ)3 has fully ionized TCNQ- ions in a form of simple salt, whereas TlCl2(TCNQ)2.5 is consisted of TCNQ- and TCNQ0 as a complex salt. EPR values of TCNQ- radical anion are 1.999 in both compounds and the signal attributable to metal ion is not observed, suggesting that any unpaired electrons are localized on TCNQ radicals, and metal atoms have diamagnetic state. Ligand decomposition and reduction process are simultaneously progressed in both compounds above at 200 ℃. The endothermic activation energy of TlCl2(TCNQ)2.5 is shown somewhat larger than that of Tl(TCNQ)3, it may be due to Tl-Cl bond strength. The mid-peak potentials of these compounds are very similar to those of TCNQ and the values of Epa and Epc are almost equal to 1. The wave of thallium ion is not detected in cyclic voltammogram, hence the redox processes of the complexes might be mainly localized to the TCNQ ligand rather than thallium ion.

• 공업화학
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• 제4권2호
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• pp.416-422
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• 1993

성능이 우수한 킬레이트막을 개발하고자 chitosan에 글루타르알데히드를 가교시켜 막을 제조하였으며, 이 막을 통한 금속 이온의 투과 특성을 조사하였다. 막을 통한 이온의 투과는 downstream 용액의 pH의 영향을 크게 받았으며, 이 현산에 대하여 proton pump 메카니즘을 제안하였다. 막 표면에서의 착물형상에 의한 선택흡착성이 선택투과성에 영향을 미친다고 생각되며, $Mg^{2+}$과 $Cu^{2+}$의 혼합 용액에서 $Cu^{2+}$의 선택도는 9.5이었다.

• 대한화학회지
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• 제57권6호
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• pp.712-720
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• 2013

Microwave assisted syntheses of Zn(II), Cd(II) and Hg(II) complexes with 3-aminopyridine (3AP) and nitrite ($NO_2{^-}$) ions have been reported. The metal complexes were characterized by elemental analyses, molar conductance, IR, Far-IR, electronic, NMR ($^1H$, $^{13}C$), thermal and electron impact mass spectral studies. The spectroscopic studies reveal the composition, the nature of nitrite ligand in the complexes, electronic transitions, chemical environments of C and H atoms thermal degradation of the complexes. On the basis of characterization data, distorted tetrahedral geometry is suggested for Zn(II), Cd(II) and Hg(II) complexes. The organic ligand (3AP) and their metal complexes were screened against gram negative pathogenic bacteria and fungi in vitro. The results are compared with our previous report J. Korean Chem. Soc. 2013, 57, 341 on 4-aminopyridine and nitrite ion complexes of the same metal ions.

• Journal of Periodontal and Implant Science
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• 제38권sup2호
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• pp.343-354
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• 2008

Purpose: Aggregatibacter actinomycetemcomitans is associated with localized aggressive periodontitis. It produces cytolethal distending toxin (CDT), which induces cell cycle arrest in the G2/M phase. The CDT holotoxin is composed of CdtA, CdtB, and CdtC. CdtB has structural homology to human DNase I and is an active component of the CDT complex acting as a DNase. In particular, the pattern homology seen in the CdtB subunit has been associated with specific DNase I residues involved in enzyme catalysis, DNA binding, and metal ion binding. So, to study the functions and regulation of recombinant CdtB, we made up a quantity of functional recombinant CdtB and tested it in relation to the metal ion effect. Materials and Methods: We constructed the pET28a-cdtB plasmid from A. actinomycetemcomitans Y4 by genomic DNA PCR and expressed it in the BL21 (DE3) Escherichia coli system. We obtained the functional recombinant CdtB by the refolding system using the dialysis method and then analyzed the DNase activity and investigated the metal ion effect from plasmid digestion. Results: The recombinant CdtB subunit was expressed as the inclusion bodies. We were able to obtain functional recombinant CdtB subunit using refolding system. We confirmed that our refolded recombinant CdtB had DNase activity and was influenced by the metal ions $Mg^{2+}$ and $Ca^{2+}$. Conclusion: We suggest that the factors influencing recombinant CdtB may contribute to CDT associated diseases, such as periodontitis, endocarditic, meningitis, and osteomyelitis.

• 대한화학회지
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• 제53권3호
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• pp.257-265
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• 2009

$Cu^{+}$ 및 $Cu^{2+}$와 proline의 결합형태에 따른 구조 및 금속 친화도를 DFT(Density Functional Theory) 방법으로 조사하였다. 금속-proline의 결합과 여러 결합형태에 따른 에너지 순서는 $Cu^{+}$-Proline및 $Cu^{2+}$-proline 착화합물에서 서로 매우 상이함을 알았다. $Cu^{+}$-Proline의 경우, 바닥상태의 구조는 $Cu^{+}$가 중성 proline의 카르보닐 산소 및 이미노기 질소에 배위된 두 자리 배위를 하며, 이에 비해 $Cu^{2+}$-Proline 의 바닥상태의 구조는 zwitter이온 형태 proline의 카르복시기의 두 산소 사이에 chelation을 형성하는 구조임을 확인하였다. 가장 안정한 $Cu^{+}$-Proline 착화합물에서 proline의 금속 이온 친화도는 6-311++G(d,p) 수준에서 76.0 kcal/mol로 계산되었으며, proline의 $Cu^{2+}$ 이온 친화도는 258.5 kcal/mol로 나타났다.

• 대한환경공학회지
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• 제30권5호
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• pp.524-533
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• 2008

도금산업에서 배출되는 폐수는 독성이 강한 시안이온과 시안착화합물, 그리고 다양한 중금속이 함유되어 있다. 이러한 독성이 강한 시안이온 및 시안 착화합물의 처리는 알칼리염소법에 의한 시안 산화처리방법이 가장 일반적으로 잘 알려진 방법이다. 이는 시안이온은 분해 가능하나 시안 착화합물의 처리는 어려운 것으로 알려져 있고, 실제로 산업현장에서 수질환경보전법상 수질배출허용기준(나 지역) 1 mg/L을 초과하는 경우가 빈번하다. 본 연구에서는 앞서 밝힌 아연백법 및 공침공정을 이용한 복합 중금속-시안착염 폐수의 현장처리(I) (아래에서 "현장처리(I)"으로 표시 함)과 비교하여 크롬환원처리 후 Fe/Zn 공침공정을 적용하여 시안착염을 제거하고, 알칼리염소법에 의한 잔류시안 산화처리방법으로 검토하였다. 크롬처리는 6가 크롬을 3가 크롬으로 환원시 환원제로서 NaHSO$_3$를 사용하여 pH 2.0, ORP 250 mV, 반응시간 30 min.에서 99.9% 이상의 최대제거율을 얻을 수 있었다. Fe/Zn 공침에 의한 시안착염 제거실험은 pH 9.5, FeSO$_4$/ZnCl$_2$ 3.0 $\times$ 10$^{-4}$ mol, mixing rpm 240에서 시안이온의 제거효율은 98.24%(잔류시안농도: 4.50 mg/L)로 최대의 결과를 얻었다. 황화물 침전법에 의한 기타중금속(Cu, Ni)처리반응의 조건은 pH 9.0$\sim$10.0, 반응시간 30 min. mixing rpm 240에서 Cu의 경우 Na$_2$S 주입량 3.0 mol에서 99.9%, Ni의 경우 Na$_2$S 4.0 mol에서 93.86%의 최대결과를 얻었다. Fe/Zn공침처리 후 잔류시안농도 4.50 mg/L의 제거를 위하여 알칼리염소법을 실시한 결과 1차 산화반응은 pH 10.0 이상, ORP 350 mV, reaction time 30 min, 2차 산화반응은 pH 8.0 이하, ORP 650 mV, 반응시간 30 min.에서 제거효율 95.33%, 잔류시안농도 0.21 mg/L의 결과를 얻었다. 즉 (1) 크롬환원처리, (2) Fe/Zn 공침공정에 의한 시안착화합물 제거 및 기타 중금속(Cu, Ni) 처리, (3) 알칼리염소법에 의한 잔류시안 산화처리를 실시한 결과(아래에서 "현장처리(II)"로 표시 함) 시안의 잔류농도는 0.21 mg/L로서 수질 및 수생태계보전에 관한 법율의 수질배출허용기준(나 지역) 1 mg/L의 규제치 이하로 처리가 가능하다는 것을 현장 확인할 수 있었고 "현장처리(I)"보다 처리효율적인 측면이나 경제적인 측면에서 모두 양호한 결과를 얻을 수 있었다.

• 대한화학회지
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• 제42권1호
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• pp.36-41
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• 1998

Co(Ⅱ)와 Cu(Ⅱ)의 금속이온을 디티존의 클로로포름용액으로 추출할 때, 보조 리간드로 티오시안산이온을 사용하여 금속착물의 분포비, 추출률 및 추출속도상수를 구하여 보조 리간드를 사용하지 않았을 경우와 비교하였다. 착물의 분포비는 보조 리간드가 없을 때보 다 보조 리간드가 있을 때, Co(Ⅱ)는 염기성에서 3배 정도, Cu(Ⅱ)는 넓은 pH범위에서 2배 정도 더 크게 나타났고, 추출률은 보조 리간드가 존재하면 Co(Ⅱ)는 90에서 99%로, Cu(Ⅱ)는 95에서 99%로 증가하였다. 그리고 추출속도상수 $k_1\;은\;Co(Ⅱ):1.2{\times}10^5, k_2: 1.34{\times}10^{17} mol^{-1}dm^3s^{-1}$이였으며 Cu(Ⅱ)는$k_1\;과\;k_2$가 각각$1.1{\times}10^8과\;2.83{\times}10^{10} mol^{-1}dm^3s{-1}이였다.