• 한국환경보건학회:학술대회논문집
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• 한국환경보건학회 2004년도 International Conference Global Environmental Problems and their Health Consequences
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• pp.155-159
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• 2004

We synthesized ion exchange resin that can remove $NO_3\;^-$ selectively rather than $SO_4\;^{2-}$. Ion exchange property of the synthesized ion exchange resin occurred like the following process, $NO_3\;^-$ > $SO_4\;^{2-}$, the efficiency of functional group to remove $NO_3\;^-$ occurred in the process of $NPr_3$ > $NBu_3$ > $NEt_3$ > $NMe_3$ > $NPe_3$ > $N(EtOH)_3$, and the efficiency of functional group to remove $SO_4\;^{2-}$ occurred in the process of $NMe_3$ > $NEt_3$ > $NPr_3$ > $NBu_3$ > $NPe_3$.

• Bulletin of the Korean Chemical Society
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• 제13권2호
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• pp.135-139
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• 1992

The mono(aryl)cyanoplatinum(II) complex $[Pt(CN)(C_6H_3{CH_2NMe_2}_2-26)]$, reacts with the dihalogens to yield the mono(aryl)cyanoplatinum complexes $[PtX_2(CN)(C_6H_3{CH_2NMe_2}_2-26)]$, (X = Cl, Br, I). The structural configuration of the two halogen atoms for a square planar platinum complex was studied by 1H-NMR spectroscopy and led to a mixture of trans and cis orientation. The trans orientation was found to be more stable in energy (1.33 kcal/mol) than the cis orientation by means of Extended H ckel calculations. On the base of a combination of the analysis of $^1H-NMR$, $^{13}C-NMR spectra and computational calculations it is assumed that the intermediate consists of an initial attack in the linear transition state, leading to the $S_{N}2$ type mechanism.

• 한국결정학회:학술대회논문집
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• 한국결정학회 2002년도 정기총회 및 춘계학술연구발표회(한국결정학회)
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• pp.11-11
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• 2002

• Bulletin of the Korean Chemical Society
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• 제31권9호
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• pp.2581-2587
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• 2010

Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.

• Macromolecular Research
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• 제12권3호
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• pp.316-321
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• 2004

We have performed copolymerizations of ethylene with 1-hexene using various ansa-metallocene compounds in the presence of the non-coordinative [CPh$_3$][B(C$\_$6/F$\_$5/)$_4$ion pair as a cocatalyst. The metallocenes chosen for this study are isospecific metallocene diamide compounds, rac-(EBI)Zr(NMe$_2$)$_2$ [1, EBI = ethylene-l ,2-bis(1-indenyl)], rac-(EBI)Hf(NMe$_2$)$_2$ (2), rac-(EBI)Zr(NC$_4$H$\_$8/)$_2$ (3), and rac-(CH$_3$)$_3$Si(1-C$\_$5/H$_2$-2-CH$_3$-4-$\^$t/C$_4$H$\_$9/)2 Zr(NMe$_2$)$_2$ (4), and syndiospecific metallocene dimethyl compounds, ethylidene(cyclopentadienyl)(9-fluorenyl) ZrMe$_2$ [5, Et(Flu)(Cp )ZrMe$_2$] and isopropylidence (cyclopentadienyl)(9-fluorenyl)ZrMe$_2$ [6, iPr(Flu)(Cp)ZrMe$_2$]. The copolymerization rate decreased in the order 4 ＞1-3＞2 ＞5＞6. The reactivity of I -hexene decreased in the order 2 ＞6＞1- 3-5＞ 4. We characterized the microstructure of the resulting poly(ethylene-co-l-hexene) by $\^$l3/C NMR spectroscopy and investigated various other properties of the copolymers in detail.

• 폴리머
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• 제24권5호
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• pp.646-655
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• 2000

이소특이성 촉매인 rac-(EBI)M($NMe_2$)$_2$ [EBI=1,2-ethylenebis-(1-indenyl); M=Zr (rac-1), M=Hf(rac-2)와 공촉매계로서 Al(iBu)$_3$/[Ph$_3$C][B($C_{6}F_{5}$)$_4$]를 이용하여 고차 $\alpha$-올레핀의 중합특성을 조사하였다. 고차 $\alpha$-올레핀의 중합은 높은 활성을 나타냈으며, rac-1과 rac-2의 두 촉매계는 유사한 중합거동을 나타냈다. 중합 활성은 단량체의 크기와 중합된 고분자 가지의 길이에 의해 영향을 받았다. 단량체의 전환율은 1-pentene>1-hexene>1-octene>1-decene의 순서로 감소하였다. 또한 합성된 폴리($\alpha$-올레핀)의 고유점도값과 시차주사열분석기에 의한 용융거동도 유사한 경향을 나타냈다. 폴리 ($\alpha$-올레핀)은 매우 높은 이소탁틱도 트리에드를 나타냈으며 poly(1-pentene)$^1H$ NMR과 Raman 스펙트럼을 이용한 고분자 사슬의 말단기 분석 결과로부터, 주로 일어나는 사슬정지반응은 말단에 포화된 메틸기를 생성하는 공촉매로의 전이이며, 소수 반응으로 비닐리덴, 삼차치환 및 비닐렌 이중결합을 생성하는 $\beta$-수소제거 반응이 일어남을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제31권8호
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• pp.2416-2418
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• 2010

• Bulletin of the Korean Chemical Society
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• 제13권4호
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• pp.453-455
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• 1992

• Bulletin of the Korean Chemical Society
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• 제19권3호
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• pp.363-367
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• 1998

• 한국진공학회:학술대회논문집
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• 한국진공학회 2015년도 제49회 하계 정기학술대회 초록집
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• pp.99.1-99.1
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• 2015

ALD와 CVD 공정을 진행 하는데 있어서 전구체의 평가 및 실시간 분해과정을 확인 하는 것은 매우 중요하다. 본 실험에서는 고유전 산화막에 쓰이는 Cyclopentadienyl Tris (dimethylamino) Zirconium, CpZr(NMe2)3 전구체의 증기압 특성과 FTIR, QMS를 활용하여 $250^{\circ}C$ 온도구간 에서의 분해과정을 실시간으로 측정 하였다. CpZr(NMe2)3의 Atomic mass 는 288 amu이며 증기압은 $60^{\circ}C$에서 0.075 Torr로 측정되었다. 온도가 증가 함에 따라 FTIR 에서 CH3 symmetric stretch (2776 cm-1), CH3 symmetric stretch (2865 cm-1) intensity가 줄어 들게 되었으며 QMS에서도 15 amu (Methyl)의 신호가 온도가 증가함에 따라 감소함을 확인 할수 있었다. QMS에서 Cp의 이온전류가 사라진 이유는 Cp가 모체인 CpZr에서 모두 다 분리되었고 신호가 없어 졌기 때문이다. 본 연구를 통해서 FTIR 단독으로는 얻을수 없는 온도에 따른 세부적인 분해과정을 QMS로 실시간 측정 함으로서 FTIR의 분석 결과와 산호보완 할수 있게 되었다.