• Bulletin of the Korean Chemical Society
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• 제31권12호
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• pp.3617-3622
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• 2010

The reaction of stoichiometric amount of $FeCl_2{\cdot}4H_2O$, (2-pyridylmethyl, 3-pyridylmethyl)amine (2,3-pyma) and sodium azide/sodium thiocyanate in methanol under aerobic conditions affords the dinuclear Fe(III) complexes, [(2,3-pyma) $(N_3)_2Fe({\mu}-OCH_3)_2Fe(N_3)_2$(2,3-pyma)]${\cdot}CH_3OH$ (1) and [(2,3-pyma)$(NCS)_2Fe({\mu}-OCH_3)_2Fe(NCS)_2$(2,3-pyma)] (2) in good yield. Two bis-methoxy-bridged diiron(III) complexes are isolated and characterized. The coordination geometries around iron(III) ions in 1 and 2 are the same tetragonally distorted octahedron. The iron(III) ions are coordinated by two nitrogens of a 2,3-pyma, two nitrogens of two azide/thiocyanate ions, and two oxygens of two methoxy groups. Both compounds are isomorphous. The structures of 1 and 2 display the C-$H{\cdots}\pi$ and/or $\pi-\pi$ stacking interactions as well as hydrogen bonding interactions, respectively. Compounds 1 and 2 show significant antiferromagnetic couplings through the bridged methoxy groups between the iron(III) ions in the temperature range from 5 to 300 K ($H=-2JS_1{\cdot}S_2$, J=-19.1 and $-13.9\;cm^{-1}$ for 1 and 2).

• Bulletin of the Korean Chemical Society
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• 제28권11호
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• pp.1980-1984
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• 2007

An HPLC chiral stationary phase (CSP) which has only two ureide functional groups was prepared starting from (1S,2S)-1,2-diaminocyclohexane. The CSP was successful in the resolution of various N-(3,5- dinitrobenzoyl)-α-amino acids, the separation (α) and the resolution factors (RS) being within the range of 1.11-1.35 and 2.19-5.17, respectively with the use of 20% 2-propanol in hexane containing 0.1% trifluoroacetic acid as a mobile phase. However, ethyl esters of N-(3,5-dinitrobenzoyl)-α-amino acids were not resolved or resolved with only marginal separation and resolution factors on the CSP under the identical mobile phase condition. From these results, the complexation of the carboxylate anions of analytes inside the double-ureide pocket of the CSP was expected to play some important role for the chiral recognition. In contrast, N-(3,5- dinitrobenzoyl)-α-amino acid N-propylamides were resolved on the CSP with reasonable separation and resolution factors. Enantioselective hydrogen bonding interactions between analytes and the CSP were presumed to be responsible for these resolutions.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2403-2407
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• 2013

The hybrid density-functional (B3LYP/6-31G(d,p)) method was used to analyze the substitution effect on the $C_{20}H_{20}$ cage based on calculation of the frontier orbitals of fifteen $C_{20}H_{17}(OH)_3$ derivatives. All substitution products were geometrically optimized without constraints and confirmed by frequency analysis. The results suggest that the cis-1 cis-1 cis-2 regioisomer is the most stable isomer, which implies that hydrogen bonding exerts a stronger effect on the relative energies of the trihydroxide than long-range interactions. Thus, this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest. While the LUMO of each of the $C_{20}H_{17}(OH)_3$ regioisomers was equivalently delocalized over the void within the cage, the HOMO was limitedly delocalized on substituents and carbons in close proximity to the substituents. The characteristics of the HOMO of each of the regioisomers vary based on the substitution sites. This indicates that the 15 regioisomers of each $C_{20}H_{20}$ trisubstituted derivative might undergo an entirely different set of characteristic chemical reactions with electrophilic reagents. The results further suggest that the penta-substituted OH groups on the surface of the fullerene cage are more likely to be localized on a pentagon than to be homogeneously delocalized.

• Bulletin of the Korean Chemical Society
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• 제25권1호
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• pp.63-68
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• 2004

Sugar-based gelator p-dodecanoyl-aminophenyl- ${\beta}$-D-aldopyranosides (1-3) have been shown to self-assemble in the presence of p-aminophenyl aldopyranosides. The hydrogel 1+4 showed the double-helical structure with 3-25 nm outer diameters, which is quite different from that of 1. The gel 2+5 revealed twisted ribbon structure with 30-50 nm in widths and a few micrometers of length whereas the gel 3+4 revealed the single and the bundled fiber structures. The difference in these gel supramolecular structures has successfully been transcribed into silica structures by sol-gel polymerization of tetraethoxysilane (TEOS), resulting in the doublehelical, the twisted-ribbon, the single and the multiple (lotus-shaped) hollow fiber structures. These results indicate that novel silica structures can be created by transcription of various superstructures formed in binary gels through the hydrogen-bonding interaction, and the amino group of the p-aminophenyl aldopyranosides acts as an efficient driving force to create novel silica nanotubes. Furthermore, electron energy-loss spectroscopy (ELLS) provided strong evidence for the inner hollow structure of the double-helical silica nanotube. This is a novel and successful example that a variety of new silica structures can be created using a library of carbohydrate gel fibers as their templates.

• 멤브레인
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• 제5권2호
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• pp.89-96
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• 1995

Azobenzene기를 가지는 인산형 양친매성 화합물의 기/액 계면에 있어서으 단분자막 거동이 $\pi-A$ 곡선 및 표면흡수스펙트라로 검토되었다. 분자간의 강한 수소결합력을 가지는 이 화합물들은 수면에 전개 후 즉시 결정화하여 단분자막 domain들을 형성한 회합체 흡수스펙트라를 나타내었다. 그러나 subphase의 조건(분자량이 큰 유가염의 첨가 및 pH의 상승)을 변화시킴에 의해 결정 domain 형성을 제어하는 것이 가능하였다. 한편, 금속이온 첨가는 인산령 양친매성 단분자막의 분재배향상태를 변화시켰다. 금속이온의 전하가 높을수록 ($1\leq2$ < 3 < 4 가), azobenzene기를 가지는 양친매성 화합물의 분자상태가 tilt된 배향성에 기인하는 장파장으로 이동한 흡수극대를 나타내었다. 이것은 서로 다른 전하를 가진 금속이온을 흡착시킴에 의해 단분자막의 분자배향성을 변화시켜, 단분자막의 집합상태 제어 가능성을 시사한다.

• Korean Chemical Engineering Research
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• 제48권2호
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• pp.232-243
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• 2010

가스 하이드레이트는 고압과 저온 조건에서 객체분자(guest molecule)인 저 분자량의 가스와 주체분자(host molecule)인 물 분자가 결합하여 고체상으로 형성된 화합물을 일컫는다. 물과 가스에 의해서 형성이 된다는 점, 포집 가스의 종류에 따라 다양한 결정구조가 형성되며 선택적으로 가스를 포획할 수 있는 장점으로 인하여 이를 지구온난화 가스 저감을 위한 산업공정에 활용하는 연구가 최근 활발히 진행되고 있다. 본 논문에서는 $CO_2$ 또는 $CO_2-N_2$ 하이드레이트에 관한 전반적인 최근 연구 동향을 파악하여 이를 실제 산업 현장에 적용하는 경우에 대한 기술적 가능성을 모색해 본다. 특히 대규모 $CO_2$가 배출되면서도 이에 해당하는 연구가 활발히 진행되지 않았던 제철 공정에 대한 적용성을 중점적으로 검토하였다.

• Genomics & Informatics
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• 제13권2호
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• pp.45-52
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• 2015

Acute myeloid leukemia is a well characterized blood cancer in which the unnatural growth of immature white blood cell takes place, where several genes transcription is regulated by the micro RNAs (miRNAs). Argonaute (AGO) protein is a protein family that binds to the miRNAs and mRNA complex where a strong binding affinity is crucial for its RNA silencing function. By understanding pattern recognition between the miRNAs-mRNA complex and its binding affinity with AGO protein, one can decipher the regulation of a particular gene and develop suitable siRNA for the same in disease condition. In the current work, HOXA9 gene has been selected from literature, whose deregulation is well-established in acute myeloid leukemia. Four miRNAs (mir-145, mir-126, let-7a, and mir-196b) have been selected to target mRNA of HOXA9 (NCBI accession No. NM_152739.3). The binding interaction between mRNAs and mRNA of HOXA9 gene was studied computationally. From result, it was observed mir-145 has highest affinity for HOXA9 gene. Furthermore, the interaction between miRNAs-mRNA duplex of all chosen miRNAs are docked with AGO protein (PDB ID: 3F73, chain A) to study their interaction at molecular level through an in silico approach. The residual interaction and hydrogen bonding are inspected in Discovery Studio 3.5 suites. The current investigation throws light on understanding of AGO-assisted miRNA based gene silencing mechanism in HOXA9 gene associated in acute myeloid leukemia computationally.

• Molecules and Cells
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• 제43권9호
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• pp.784-792
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• 2020

Arginine kinase (AK), a bioenergy-related enzyme, is distributed widely in invertebrates. The role of highly conserved histidines in AKs is still unascertained. In this study, the highly conserved histidine 284 (H284) in AK of Daphnia magna (DmAK) was replaced with alanine to elucidate the role of H284. We examined the alteration of catalytic activity and structural changes of H284A in DmAK. The catalytic activity of H284A was reduced dramatically compared to that in wild type (WT). Thus the crystal structure of H284A displayed several structural changes, including the alteration of D324, a hydrogen-bonding network around H284, and the disruption of π-stacking between the imidazole group of the H284 residue and the adenine ring of ATP. These findings suggest that such alterations might affect a conformational change of the specific loop consisting of G310-V322 at the antiparallel β-sheet region. Thus, we speculated that the H284 residue might play an important role in the conformational change of the specific loop when ATP binds to the substrate-binding site of DmAK.

• 대한화학회지
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• 제37권12호
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• pp.987-994
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• 1993

유발효과와 공명효과는 케톤의 카르보닐기의 신축진동수를 결정하는데 중요한 역할을 하며 용액에서 수소결합, 유전효과 그리고 입체효과는 모두 케톤의 카르보닐 신축진동수, $ν_{C=O}$를 결정하는 인자이다. νC=O는 아세톤의 메틸기가 페닐기로 하나씩 치환될 때마다 약 27 $cm^{-1}$ 장파장 이동하였다. 케톤의$ν_{C=O}$진동수는 용매에 따라 다른 변화를 보이며 수용액에서 케톤의 부피비가 증가함에 따라 $ν_{C=O}$도 증가하였다. 케톤의 일정농도에서 $ν_{C=O}$ 진동수는 $(CH_3)_2SO/CCl_4$ 과 $CHCl_3/CCl_4$ 혼합 용매의 몰 비율 변화에 따라 연속적으로 이동하며 이로써 $ν_{C=O}$가 $(CH_3)_2SO$ 또는 $CCl_4$, $CHCl_3$ 또는 $CCl_4$의 농도 변화에 모두 영향을 받는다는 것을 알 수 있었다.

• 접착 및 계면
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• 제22권4호
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• pp.128-135
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• 2021

본 연구에서는 acid group을 포함하는 acid 폴리올을 합성하였고, acid 폴리올을 함량별로 도입하여 신규 폴리우레탄 접착제를 개발하였다. Acid 폴리올 도입하였을 때 acid content가 0.1~0.3 wt%일 때 기계적 물성이 최댓값을 나타냈으며, 0.5 wt% 이상의 함량에서는 기계적 물성 및 접착 강도가 감소하는 것을 확인하였다. Acid group으로는 carboxylic acid와 sulfuric acid를 도입하여 특성을 비교하였으며, carboxylic acid가 sulfuric acid보다 강한 수소 결합력을 보이며 기계적 물성을 향상시켰다. 또한, ZnO와 CaCO₃를 도입하여 입자의 크기와 물성의 상관관계를 확인하였다. ZnO와 CaCO₃를 도입한 경우 acid group과 이온결합이 형성되어 기계적 물성이 증가하는 것을 확인하였다.