• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.541-545
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• 2008

Stable molecular isomers were calculated for the azobenzene crown ether p-tert-butylcalix[4]arene (1) in the host and their alkali-metal-ion complexes. The structures of two distinct isomers (cis and trans) have been optimized using DFT B3LYP/6-31G(d,p) method. Trans isomer of 1 is found to be 11.69 kcal/mol more stable than cis analogue. For two different kinds of complexation mode, the alkali-metal-cation in the crown-ether moiety (exo) has much better complexation efficiency than in the benzene-rings (endo) pocket for both isomers of 1. Sodium ion has much better complexation efficiency than potassium ion in all kinds of complexation mode with host 1. The Na+ complexation efficiency of the trans-complex (1) in the exo-binding mode is 8.24 kcal/mol better than cis-exo analogue.

• Bulletin of the Korean Chemical Society
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• 제25권6호
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• pp.847-851
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• 2004

The complexation characteristics of tetramethyl (1) and tetraethyl esters (2) of p-tert-butylcalix[4]arene with alkali metal cations have been investigated by ab initio calculation. The structures of endo- or exocomplexation of the hosts in cone conformation with alkali metal ions have been optimized using HF/6-31G method followed by B3LYP/6-31G(d) single point calculation. B3LYP/6-31G(d) calculations suggest that exo-complexation efficiencies of sodium ion to the cavity of lower rim of hosts 1 and 2 are 27.1 and 25.8 kcal/mol better than that of potassium ion, respectively. The exo-complexation efficiencies of potassium ion to the cavity of lower rim of hosts 1 and 2 are 33.3 and 31.5 kcal/mol better than the endo-complexation inside the upper rim (four aromatic rings) as expected from the experimental results. B3LYP/6-31G(d) calculation of the ethyl ester 2 shows 29.5 and 30.8 kcal/mol better exo-complexation efficiency for both sodium and potassium ions than the methyl ester 1.

• 한국환경과학회지
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• 제8권2호
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• pp.211-219
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• 1999

Surface complexation models(SCMs) have been performed to predict metal ion adsorption behavior onto the mineral surface. Application of SCMs, however, requires a self-consistent approach to determine model parameter values. In this paper, in order to determine the metal ion adsorption parameters for the triple layer model(TLM) version of the SCM, we used the zeta potential data for Zeolite and Kaolinite, and the metal ion adsorption data for Pb(II) and Cd(II). Fitting parameters determined for the modeling were as follows ; total site concentration, site density, specific surface area, surface acidity constants, etc. Zeta potential as a new approach other than the acidic-alkalimetric titration method was adopted for simulation of adsorption phenomena. Some fitting parameters were determined by the trial and error method. Modeling approach was successful in quantitatively simulating adsorption behavior under various geochemical conditions.

• Bulletin of the Korean Chemical Society
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• 제33권10호
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• pp.3321-3330
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• 2012

The complexation characteristics of mixed [2 + 2'] calix[4]aryl derivatives (3 and 4) with alkali metal cations were investigated by the mPW1PW91 (hybrid HF-DF) calculation method. The total electronic and Gibbs free energies of the various complexes (cone, partial-cone, 1,2-alternate, and 1,3-alternate) of sodium and potassium cations with 3 and 4 were analyzed and compared. The structures of the endo- or exo-complexes of the alkali metal cation with the host 3 were optimized using the mPW1PW91/6-31G(d) method, followed by mPW1PW91/6-311+G(d) calculations. The structures of the endo- or exo-complexes of the alkali metal cation with the host 4 were optimized using the mPW1PW91/6-31G(d,p) method. The mPW1PW91 calculated relative energies of the various conformations of the free hosts (3 and 4) suggest that the cone conformers of 3 and 4 are the most stable. The mPW1PW91calculations also suggest that the complexation efficiencies of the sodium ion with hosts 3 and 4 are about 24 and 27 kcal/mol better than those of the potassium ion, respectively. These trends are in good agreement with the experimental results. The exo-complexation efficiencies of the sodium ion toward the conformers of hosts 3 and 4 are roughly 14 and 17 kcal/mol better than those for the endo-$Na^+$-complexes of 3 and 4, respectively. The exo-complexation of the cone isomer of 3 with cation could be confirmed by the differences of the diagnostic C=O bands in the free host and its complex's IR spectra.

• Bulletin of the Korean Chemical Society
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• 제23권6호
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• pp.879-884
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• 2002

A series of novel 1,3-alternate calix[4]-mono-thiacrown and -bis-thiacrowns were synhesized within good yields. The three dimensional 1,3-alternate conformation was confimed by X-ray crystal structure. From the results of two phase extraction and NMR studies on the ligand-metal complex, one can conclude that the calix[4]thiacrown ethers showed the very high selectivity for silver ion over other metal ions by an electrostatic interaction between sulfur atom and silver ion and by a $\pi-metal$ complexation.

• Bulletin of the Korean Chemical Society
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• 제18권12호
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• pp.1256-1260
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• 1997

A series of acyclic polyethers bearing amide end-groups and lipophilic alkyl chains (3-5) were successfully synthesized with quantitative yields. Based upon the transport experiment in a bulk liquid membrane (BLM) system and solvent extraction, a very high selectivity of Pb2+ over other transition metal cations was observed. Measurement of thermodynamic parameters for complexation in methanol at 25 ℃ gave a strong evidence for excellent selective complexation for lead ion over other transition metal ions.

• Bulletin of the Korean Chemical Society
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• 제10권2호
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• pp.155-158
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• 1989

The rates of complexation of the 18-C-6 (1,4,7,10,13,16-hexaoxacyclooctadecane) with $K^+,\;Ca^{2+},\;Sr^{2+},\;and\;Ba^{2+}$ in methanol solution have been determined at 25$^{\circ}C$ by a pressure-jump technique. The Eigen Winkler mechanism has been applied to interprete the kinetic data. The results suggest that the rate determining step of the complexation in methanol is the rearrangement of the ligand in the outer sphere ion-dipole pair to form a stable encapsulated complex of the metal ion by the crown ether.

• Bulletin of the Korean Chemical Society
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• 제32권10호
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• pp.3773-3774
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• 2011

• 자원환경지질
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• 제45권2호
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• pp.205-215
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• 2012

금속이온은 토양이나 퇴적물 내의 광물에 수착되어 고착화될 수 있다. 여기서는 광물 표면의 화학적 특성과 금속이온의 수착에 관련된 이론 및 수착 연구를 위한 X-선 흡수 미세구조(extended X-ray absorption fine structure, EXAFS) 분석방법에 대해 알아보고 금속이온의 광물표면 수착에 관한 원자 단위 연구 결과를 정리하였다. 광물표면의 특성과 금속이온의 수착에 관한 원자 단위 이론의 이해는 원자 단위 분광법의 분석을 수행하는데 있어서 기초가 된다. 여기에 정리된 원자 단위 수착상 연구 결과는 외부권 착물, 내부권 착물, 표면침전뿐 아니라 공침전, 삼성분 착물, 수착반응 시간의 효과, 탈착가능성을 포함한다.

• 한국지하수토양환경학회지:지하수토양환경
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• 제13권1호
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• pp.101-109
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• 2008

국내 화학회사에서 발생되는 연마분진 폐기물에 대한 흡착제로서의 재이용성을 평가하기 위하여 연마분진을 $550^{\circ}C$에서 하소시켜 얻어진 무정형 알루미늄 산화물(AMA-L)을 이용하여 양이온 중금속인 구리, 카드뮴, 납 등에 대한 흡착특성을 파악하였으며 MINEQL + 프로그램을 적용하여 AMA-L과 양이온 중금속 이온간의 표면흡착결합 반응을 모사하여 흡착실험결과와 비교하였다. 구리와 카드뮴, 납의 단일성분에 대한 AMA-L의 흡착실험결과, 납 > 구리 > 카드뮴의 순서로 친화력의 차이가 발생하는 것을 확인하였다. 구리와 카드뮴의 농도변화에 따른 AMA-L 흡착실험 결과 구리와 카드뮴의 농도를 증가시킴에 따라 두 성분의 흡착효율은 모두 감소되는 것으로 나타났으며 구리와 카드뮴이 동시에 존재하는 이성분계 흡착의 경우에는 단일성분으로 존재하는 경우와 유사한 흡착율을 나타내었으며 경쟁이온의 영향을 거의 받지 않는 것으로 확인이 되었다. 또한, AMA-L에 대한 흡착특성에 대한 MINEQL+를 이용한 모사결과 단일성분과 이성분계 흡착에 대한 흡착특성은 비교적 잘 일치하는 것으로 나타났다.