• 한국응용과학기술학회지
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• 제18권1호
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• pp.1-6
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• 2001

Theoretical model has been studied for the transport phenomena of molecules in the system where an electric potential is applied to the system in the axial direction. The effect of electrophoretic convection in the polymeric media is significantly contributed to separate large ionic-molecules because the conformation of large ionic-molecule quickly orients in the field direction. The dependence of the transport in the polymeric media upon field intensity and molecular size aids in understanding the transport of large ionic-molecule in the system, since the convective velocity of large ionic-molecule is accelerated inside a porous material. The transport distance of individual large ionic-molecule can be predicted using the reptation theories.

• 전기화학회지
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• 제1권1호
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• pp.18-23
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• 1998

전기장이 충전층내 거대 이온성분자체의 분리를 위한 이론적 인 모델이 수행되었다 충전층내 여과재에서 전기적인 대류속도의 효과는 분자량이 큰 이온성 물질을 분리하기 위해서는 효과적이다. 이유는 전기장하에 거대이온성 분자체는 전기의 방향으로 빠르게 이온성분자체가 곧게 뻗는 현상때문이다. 이러한 분자체의 거동현상은 여과재내에 대류속도가 전기힘과 분자크기에 따라 대류속도가 다르기 나타나기 때문에 이들에 대한 연구는 충전층내에서 분자체를 분리하는데 도움이 된다 본 논문에서 여과재시스템내에서 이론분리는 확산에 대한 대류속도의 비$(Pe_t/Pe_g)$를 이용하여 예측하였으며 본 논문에서 얻어진 결과는 여과시스템을 설계하고 응용하는데 유효하게 적용될 것이며 이론적인 근거는 연산자 이론과 Reptation이론이 적용되였다.

• 한국자기학회지
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• 제27권4호
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• pp.140-144
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• 2017

Co 원자 4개를 포함한 cubane 구조의 분자자성체의 전자구조 및 자기적 성질을 제1원리의 범밀도함수법을 이용하여 계산하였다. 계산된 결과, Co 원자는 +2가를 가지며, 강한 내부 원자의 교환상호작용으로 high-spin 상태를 보여주었다. 스핀배열에 따른 총 에너지 계산에서 수직을 이루는 Co 원자 사이는 강자성, 더 큰 각도를 이루는 Co 원자 사이는 반강자성 교환상호작용이 일어남을 보여주었다. 이러한 원인은 $Co^{+2}(3d^7)$ 원자 사이의 초교환상호작용으로 설명할 수 있었었고, Co 분자자성체는 AFM1 = [${\uparrow}{\uparrow}{\downarrow}{\downarrow}$] 스핀구조를 가지고 있었다.

• 대한화학회지
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• 제34권3호
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• pp.239-247
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• 1990

기체상 $S_N2$ 반응의 형태는 중성 2분자반응, 용매화반응, 이온반응 등으로 나눌 수 있으며, 메카니즘적으로 중성 2분자 반응은 retention 생성물을 만들며 이온반응은 inversion 생성물을 만든다. 한편 용매인 물 한 분자에 의하여 6- 중심 건이상태를 거치는 용매화반응의 경우는 친핵체(또는 이탈기)및 치환기에 의한 전자효과와 입체효과에 따라 두 생성물이 경쟁적으로 만들어진다. 여기에서 얻어진 결과를 이용하여 이온반응의 경우, 중앙 methly group을 매우 bulky 하게 하고 이탈기 능력을 크게 해줌과 동시에 음이온인 친핵체의 하전을 분산시켰을 때 inversion과 retention TS 사이의 에너지 차이가 아주 작게 나타났다. $S_N2$ 반응의 반응중심을 보다 더 큰 2주기 원소로 바꾸었을 때, 5가의 전이상태에 미치는 입체장애가 작아지므로 활성화에너지 장벽이 낮아진다. 반면, 같은 주기에서 원자의 크기가 작아지면 에너지 장벽은 올라간다. B원자의 경우 에너지 장벽이 가장 낮은데, 그것은 C와 N 원자보다도 더 크며 또한 4가의 전이상태를 이루므로 입체장애가 거의 무시되기 때문이다.

• Bulletin of the Korean Chemical Society
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• 제28권4호
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• pp.567-573
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• 2007

The crystal structure of ZnI2 molecule synthesized in zeolite A (LTA) has been studied by single-crystal X-ray diffraction techniques. A single crystal of |Zn6|[Si12Al12O48]-LTA, synthesized by the dynamic ion-exchange of |Na12|[Si12Al12O48]-LTA with aqueous 0.05 M Zn(NO3)2 and washed with deionized water, was placed in a stream of flowing 0.05 M KI in CH3OH at 294 K for four days. The resulting crystal structure of the product (|K6Zn3(KI)3(ZnI2)0.5|[Si12Al12O48]-LTA, a = 12.1690(10) A) was determined at 294 K by single-crystal X-ray diffraction in the space group Pm3m. It was refined with all measured reflections to the final error index R1 = 0.078 for 431 reflections which Fo > 4σ (Fo). At four crystallographically distinct positions, 3.5 Zn2+ and nine K+ ions per unit cell are found: three Zn2+ and five K+ ions lie on the 3-fold axes opposite 6-rings in the large cavity, two K+ ions are off the plane of the 8-rings, two K+ ions are recessed deeply off the plane of the 8-rings, and the remaining a half Zn2+ ion lie on the 3-fold axes opposite 6-rings in the sodalite cavity. A half Zn2+ ion and an I- ion per unit cell are found in the sodalite units, indicating the formation of a ZnI2 molecule in 50% of the sodalite cavities. Each ZnI2 (Zn-I = 3.35(5) A) is held in place by the coordination of its one Zn2+ ion to the zeolite framework oxygens and by the coordination of its two I- ions to K+ ions through 6-rings (I-K = 3.33(8) A). Three additional I- ions per unit cell are found opposite a 4-ring in the large cavity and form a K3I2+ and two K2ZnI3+ ionic clusters, respectively.

• Molecules and Cells
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• 제42권6호
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• pp.460-469
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• 2019

Bacterial ${\alpha}-type$ carbonic anhydrase (${\alpha}-CA$) is a zinc metalloenzyme that catalyzes the reversible and extremely rapid interconversion of carbon dioxide to bicarbonate. In this study, we report the first crystal structure of a hyperthermostable ${\alpha}-CA$ from Persephonella marina EX-H1 (pmCA) in the absence and presence of competitive inhibitor, acetazolamide. The structure reveals a compactly folded pmCA homodimer in which each monomer consists of a 10-stranded ${\beta}-sheet$ in the center. The catalytic zinc ion is coordinated by three highly conserved histidine residues with an exchangeable fourth ligand (a water molecule, a bicarbonate anion, or the sulfonamide group of acetazolamide). Together with an intramolecular disulfide bond, extensive interfacial networks of hydrogen bonds, ionic and hydrophobic interactions stabilize the dimeric structure and are likely responsible for the high thermal stability. We also identified novel binding sites for calcium ions at the crystallographic interface, which serve as molecular glue linking negatively charged and otherwise repulsive surfaces. Furthermore, this large negatively charged patch appears to further increase the thermostability at alkaline pH range via favorable charge-charge interactions between pmCA and solvent molecules. These findings may assist development of novel ${\alpha}-CAs$ with improved thermal and/or alkaline stability for applications such as $CO_2$ capture and sequestration.

• Bulletin of the Korean Chemical Society
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• 제24권3호
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• pp.369-376
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• 2003

Coulson (ZINDO), Mulliken $(MP2/6-31G^*)$ and Natural $(MP2/6-31G^*)$ population analyses of several large molecules were performed by the Fragment Reassociation (FR) method. The agreement between the conventional ZINDO (or conventional MP2) and FR-ZINDO (or FR-MP2) charges of these molecules was excellent. The standard deviations of the FR-ZINDO net atomic charges from the conventional ZINDO net atomic charges were 0.0008 for $C_{10}H_{22}$ (32 atoms), 0.0012 for $NH_2-C_{16}O_2H_{28}-COOH$ (53 atoms), 0.0014 for $NH_3^+-C_{16}O_2H_{28}-COOH$ (54 atoms), 0.0017 for $NH_2-C_{16}O_2H_{28}-COO^-$ (52 atoms), 0.0019 for $NH_3^+-C_{16}O_2H_{28}-COO^-$ (53 atoms), 0.0024 for a conjugated model $(O=CH-(CH=CH)_{15}-C=O-(CH=CH)_{12}-CH=CH_2)$, 118 atoms), 0.0038 for aglycoristocetin $(C_{60}N_7O_{19}H_{52}^+$, 138 atoms), 0.0023 for a polypropylene model complexed with a zirconocene catalyst $(C_{68}H-{121}Zr^+$, 190 atoms) and 0.0013 for magainin $(C_{112}N_{29}O_{28}SH_{177}$, 347 atoms), respectively. The standard deviations of the FR-MP2 Mulliken (or Natural) partial atomic charges from the conventional ones were 0.0016 (or 0.0016) for $C_{10}H_{22}$, 0.0019 (or 0.0018) for $NH_2-C_{16}O_2H_{28}-COOH$ and 0.0033 (or 0.0023) for $NH_3^+-C_{16}O_2H_{28}-COO^-$, respectively. These errors were attributed to the shape of molecules, the choice of fragments and the degree of ionic characters of molecules as well as the choice of methods. The CPU time of aglycoristocetin, conjugated model, polypropylene model complexed with zirconocene and magainin computed by the FR-ZINDO method was respectively 2, 4, 6 and 21 times faster than that by the normal ZINDO method. The CPU time of $NH_2-C_{16}O_2H_{28}-COOH\;and\;NH_3^+-C_{16}O_2H_{28}-COO^-$ computed by the FR-MP2 method was, respectively, 6 and 20 times faster than that by the normal MP2 method. The largest molecule calculated by the FR-ZINDO method was B-DNA (766 atoms). These results will enable us to compute atomic charges of huge molecules near future.