• Bulletin of the Korean Chemical Society
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• 제32권12호
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• pp.4199-4204
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• 2011

Using models simulating the environment of two distinct adsorption sites of $H_2$ in metal-organic framework-5 (MOF-5), binding energies of $H_2$ to MOF-5 were evaluated at the MP2 and CCSD(T) level. For organic linker section modeled as dilithium 1,4-benzenedicarboxylate ($C_6H_4(COO)_2Li_2$), the MP2 and CCSD(T) basis set limit binding energies are estimated to be 5.1 and 4.4 kJ/mol, respectively. For metal oxide cluster section modeled as $Zn_4O(CO_2H)_6$, while the MP2 basis set limit binding energy estimate amounts to 5.4 kJ/mol, CCSD(T) correction to the MP2 results is shown to be insignificant with basis sets of small size. Substitution of benzene ring with pyrazine ring in the model for the organic linker section in MOF-5 is shown to decrease the $H_2$ binding energy noticeably at both the MP2 and CCSD(T) level, in contrast to the previous study based on DFT calculation results which manifested substantial increase of $H_2$ binding energies upon substitution of benzene ring with pyrazine ring in the similar model.

• Bulletin of the Korean Chemical Society
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• 제23권11호
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• pp.1629-1634
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• 2002

Reaction of tetrahomodioxa p-phenylcalix[4]arene with alkyl halide and NaH in DMF leads to the title tetra-alkylated derivatives, 7,13,21,27-tetra-phenyl-29,30,31,32-tetraalkyloxy-2,3,16,17-tetrahomo-3,17-dioxacalix [4]arenes, their preferred conformations were determined by NMR spectra as C-1,2-alternate. The molecular structure of allyl derivative has been solved by X-ray diffraction methods. The molecules have a conformation with pseudo center of symmetry. The benzene ring A is up, ring C is down, B and D rings are flat with respect to the plane of the macrocyclic ring.

• 약학회지
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• 제8권2호
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• pp.59-61
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• 1964

A new alkaloid, named tenuidine was isolated from Polygala tenuifolia Willdenow. Its molecular formula corresponded to $C_{21}$ $H_{31}$ $O_{5}$ $N_{3}$ and its constants were m.p.256, [.alpha.]$_{D}$$^{18.5}$=1200.deg.(ethanol). Its infrared absorption spectra exhibited bands at 3.300, 1600, 1580, 1500 $cm^{-1}$ / confirming indole ring and at 2800-2700 $cm^{-1}$ / indicating quinoline ring. Bands at 1610, 1530 $cm^{-1}$ / indicated the presences of benzene ring and 1642$cm^{-1}$ / carbochelate.e.e.

• Asian Journal of Atmospheric Environment
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• 제4권2호
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• pp.63-71
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• 2010

The removal characteristics for aromatic and aliphatic VOCs by electron beam (EB) were discussed in terms of several removal variables such as initial VOC concentration, absorbed dose, background gas, moisture content, reactor material and inlet temperature. It was reviewed that only reactor material was an independent variable among the potential control factors concerned. It was also suggested that main mechanism by EB should be radical reaction for the VOC removal rather than that by primary electrons. It was discussed that the removal efficiency of benzene was lower than that of hexane due to a closed benzene ring. In the case of aromatic VOCs, it was observed that the decomposition of the VOCs with more functional groups attached on the benzene ring was much easier than those with less ones. As for aliphatic VOCs, it was also implied that the longer carbon chain was, the higher the removal efficiency became. An EB-catalyst hybrid system was discussed as an alternative way to remove VOCs more effectively than EB-only system due to much less by-products. This hybrid included supporting materials such as cordierite, Y-zeolite, and $\gamma$-alumina.

• Bulletin of the Korean Chemical Society
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• 제16권6호
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• pp.528-533
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• 1995

Metallic iridium and rhodium powders prepared from the reactions of [M(COD)(PhCN)2]ClO4 (M=Ir(1), Rh(2); COD=1,5-cyclooctadiene) with hydrogen at room temperature in methylene chloride show catalytic activities for hydrogenation of arenes at room temperature under atmospheric pressure of hydrogen. Most substituents (CH3, COOH, NO2, CH2OH, CHO, OPh, OCH3, C=C, halogens and CH2Cl) on aromatic ring suppress the rate of the hydrogenation of the aromatic ring while the aromatic ring hydrogenation of phenol and 1,4-dihydroxobenzene is faster than that of benzene over these metallic powders. Hydrogenation of benzoic acid occurs only at the aromatic ring leaving the COOH group intact over iridium metal powders while benzoic acid is not hydrogenated at all over rhodium metal powders. Carbonyl, nitro, acetylenic and olefinic groups on an aromatic ring are hydrogenated prior to the aromatic ring hydrogenation. Hydrogenolysis of OH groups of phenol, benzyl alcohol and 1,4-dihydroxobenzene, and hydrodehalogenation of halobenzenes, benzyl halides and cinnamyl chloride also occur along with the hydrogenation of aromatic ring.

• Bulletin of the Korean Chemical Society
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• 제12권2호
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• pp.189-193
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• 1991

A series of compounds that contain varying numbers of the same mesogenic structure, biphenyl p-oxybenzoate unit, attached through a pentamethylene spacer to the central benzene ring were prepared and their liquid crystallinity was studied. The mesophase-forming ability of a dimesogenic compound was found to be greatly dependent on whether or not its geometric shape is linear and also on the existence of the pentamethylene spacer between the mesogen and the central core. The presence of the spacer enhanced the capacity of a compound to form a mesophase. In the trimesogenic compound the mesogens were linked to the 1,3,5-positions of the core benzene ring through the spacer. The compound was found to be enantiotropically nematic.

• Bulletin of the Korean Chemical Society
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• 제9권5호
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• pp.311-317
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• 1988

The surface-enhanced Raman scattering(SERS) of methoxybenzonitrile in a silver sol was investigated. All of ortho-, meta-, and para-substituted benzonitriles were found to adsorb on the silver surface via the nitrogen lone pair electrons. The benzene ring of meta derivative seemed likely to stand perpendicular to the silver surface, while the benzene rings of both otho and para derivatives assumed tilted stances with respect to the surface. The SERS technique appeared to be a useful means to study the substituent electronic effects.

• 한국수산과학회지
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• 제54권5호
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• pp.644-651
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• 2021

Viral hemorrhagic septicemia virus (VHSV) is a fish pathogen responsible for causing enormous economic loss to the aquaculture industry not only in Korea but worldwide. Thus, it is necessary to identify natural compounds that can be used to control the spread of VHSV. In this study, the anti-VHSV activities of five catechol derivatives, i.e., catechol, pyrogallol, 3-methyl catechol, veratrole, and 3-methyl veratrole-extracted from green tea-were assessed. The antiviral activities of these derivatives were found to be dependent on their structure, i.e., the hydroxyl or methoxyl group and their substituent groups-on the benzene ring. Catechol, pyrogallol, and 3-methyl catechol exhibited relatively high 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activities than veratrole, and 3-methyl veratrole. Moreover, 3-methyl catechol harboring a methyl substituent group increased the viability of the virus-infected cells and resulted in a 2.86 log reduction in the gene copies of VHSV N (per mL) in real-time PCR analysis. In conclusion, the catechol derivatives harboring hydroxyl groups in their benzene ring exhibited higher antioxidant activities than those harboring the methoxyl groups. However, catechol derivatives with a methyl group at the 3'-position of the benzene ring exhibited higher antiviral activity than those harboring a hydroxyl group. To our knowledge, this is the first study to evaluate the relationship between the structure and the anti-VHSV activity of catechol derivatives.

• Bulletin of the Korean Chemical Society
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• 제28권6호
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• pp.959-964
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• 2007

The benzene complexes with dimethyl sulfur (DMS) and fluorinated DMS (FDMS) have been investigated using ab initio calculations. The natural bond orbital (NBO) charge population on S atom varies remarkably for different conformations of DMS and FDMS, which determines the possible binding modes for their benzene complexes. The electronegative substituent at the methyl group of DMS causes a significant change in the molecular electrostatic potential around the sulfur atom and changes the interaction mode with aromatic ring. It was found that the sulfur…π interaction mode does not occur in the DMS-benzene complex, while it does in the FDMS-benzene complex. Both B3LYP and MP2 methods provide reliable structures, while the interaction energy obtained by B3LYP is unreliable.

• 한국섬유공학회:학술대회논문집
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• 한국섬유공학회 2002년도 봄 학술발표회 논문집
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• pp.251-254
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• 2002

Poly(ethylene 2,6-naphtalenen dicarboxylate)(PEN)에 관한 연구는 1948년 Cook 등에 의해 처음으로 PET의 benzene ring을 naphthalene ring으로 대체하는 새로운 합성방법이 보고되었다[1]. 그 역사는 비교적 오래 되었지만 1980년대까지 PEN의 구조에 관한 연구는 거의 이루어지지 않았다. 그러나 1980년대 후반이 되면서 소위 "high performance polymers"에 관한 관심의 증가로 매우 좋은 기계적 물성과 열 안정성을 가지고 있는 PEN은 매우 중요한 소재로 인식되었다[2]. (중략)