• 제목/요약/키워드: Chemistry factor

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Amide류에서 형태안정화와 C-N결합의 회전장벽에 관한 분자궤도론적 연구 (MO Studies on the Conformational Stabilities and the Rotational Barriers about C-N Bond in Amides)

  • 김왕기;손창국;이익춘
    • 대한화학회지
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    • 제32권3호
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    • pp.163-170
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    • 1988
  • N-methyl formamide, N,N-dimethyl formamide, N-methyl acetamide, 및 N,N-dimethyl acetamide의 여러 형태에 대한 상대에너지를 MNDO법으로 구하여 C-N결합 및 메틸기 회전에 대한 회전장벽에 미치는 1-전자 및 입체 반발에너지의 영향을 논의하였다. 그 결과 formamide의 형태안정화는 주로 1-전자 에너지항에 의하여 결정되고, acetamide의 형태안정화는 주로 입체인자항에 의하여 결정됨을 알았다. C-N 결합에 대한 회전장벽을 구한 결과 N-methyl formamide와 N-methyl acetamide에서 입체 장애 효과는 바닥상태에서 보다 전이상태에서 크게 작용하지만 N,N-dimethyl formamide와 N,N-dimethyl acetamide에서 입체장애 효과는 전이상태에서 보다 바닥상태에서 더 크게 작용함을 알았다.

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Chloromethylation of Naphthalene and Mathematical Planning of Experiment for Revealing Optimal Synthetic Conditions

  • V.V. Pak;R.K. Karimov;Kh.M. Shakhidoyatov;L.M. Yun;Soh, Dea-Wha
    • 한국정보통신학회:학술대회논문집
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    • 한국해양정보통신학회 2004년도 SMICS 2004 International Symposium on Maritime and Communication Sciences
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    • pp.36-37
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    • 2004
  • $\alpha$-Chloromethylnaphthalene is a valuable compound for obtaining of the plant growing stimulator - $\alpha$-napthylacetic acid. Chloromethylation of naphthalene by paraformaldehyde in the presence of glacial acetic acid, phosphoric and hydrochloric acids at temperature 80-85$^{\circ}C$ and duration - 6 hours the $\alpha$-chloromethyl-naphthalene yield was 55-57%. Using Box-Wilson method for mathematical planning of experiment carried out optimization of its synthesis for purpose increasing $\alpha$-chloromethylnaphthalene yield. Preliminary, one - factor experiments were carried out for selecting independence main parameters influencing on the synthesis. A full factor experiment of 2$^3$with extended matrix of planning was used for optimization. Aiming to increase the $\alpha$-chloromethylnaphthalene yield, the obtained mathematical model was used for program of sharp raising on the reply surface. The received optimal conditions for the $\alpha$-chloromethylnaphthalene synthesis were selected as following: molar ratio of naphthalene - parapfsormaldehyde of 1 : 2; temperature -105$^{\circ}C$; duration of the reaction -3 hours. The yield of $\alpha$-chloromethylnaphthalene under these optimal conditions was 75 %.

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불활성기체용해-열전도도검출법에 의한 수소분석시 티타늄 및 지르코늄-2.5니오븀 시료의 매질효과 (Matrix effect of Ti and Zr-2.5Nb sample for hydrogen analysis by Inert Gas Fusion-Thermal Conductivity Detection(IGF-TCD) Method)

  • 박순달;최계천;김정석;조기수;김종구;김원호
    • 분석과학
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    • 제16권4호
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    • pp.261-268
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    • 2003
  • 불활성기체용해-열전도도검출법에 의한 수소분석시 매질효과를 조사하기 위해 티타늄 및 지르코늄-2.5니오븀 매질의 수소 표준물질 및 수소기체 주입에 의한 교정계수를 측정하였다. 또한 주석 조연제를 사용하지 않고 티타늄 및 지르코늄-2.5니오븀 매질 수소 표준물질의 수소 추출효율을 조사하였다. 수소기체 주입에 의한 수소분석기의 보정에 대해 지르코늄-2.5니오븀 매질 수소표준물질의 그것은 2~3% 높았으며, 티타늄 매질의 수소 표준물질은 약 14% 높은 값을 주었다. 교정계수 측정결과에 의하면 티타늄 매질 시료의 수소추출 효율이 지르코늄-2.5니오븀 매질 시료에 비해 약 12% 낮을 것으로 예상된다. 주석을 사용하지 않았을 때 티타늄 및 지르코늄-2.5니오븀매질 수소 표준물질의 수소 회수율은 약 70% 이었으며, 티타늄의 수소 회수율이 지르코늄-2.5니오븀 보다 낮았다.

Thermodynamics of Partitioning of Substance P in Isotropic Acidic Bicelles

  • Baek, Seung Bin;Lee, Hyeong Ju;Lee, Hee Cheon;Kim, Chul
    • Bulletin of the Korean Chemical Society
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    • 제34권3호
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    • pp.743-748
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    • 2013
  • The temperature dependence of the partition coefficients of a neuropeptide, substance P (SP), in isotropic acidic bicelles was investigated by using a pulsed field gradient nuclear magnetic resonance diffusion technique. The addition of negatively charged dimyristoylphosphatidylserine to the neutral bicelle changed the SP partitioning a little, which implies that the hydrophobic interaction between the hydrophobic residues of SP and the acyl chains of lipid molecules is the major interaction while the electrostatic interaction is minor in SP binding in a lipid membrane. From the temperature dependence of the partition coefficients, thermodynamic functions were calculated. The partitioning of SP into the acidic bicelles is enthalpy-driven, as it is for small unilamellar vesicles and dodecylphosphocholine micelles, while peptide partitioning into a large unilamellar vesicle is entropy-driven. This may mean that the size of lipid membranes is a more important factor for peptide binding than the surface curvature and surface charge density.

HCA AND TWC HYBRID SYSTEM FOR REDUCING COLD-START EMISSION

  • Lee, S.C.;Jang, J.H.;Lee, B.Y.;Bae, J.H.;Choung, S.J.
    • International Journal of Automotive Technology
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    • 제5권1호
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    • pp.1-7
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    • 2004
  • In line with the Super Ultra Low Emission Vehicle (SULEV) regulation, the main idea in this study has been focused on the utilization of hydrocarbon adsorber (HCA) to adsorb the excess hydrocarbons emitted during a period of engine cold-start, As main recipes of HCA materials, many types of zeolite as well as the combination of alumina and precious metals were used, Representative physico-chemical factors of zeolite such as acidic and hydrophobic properties were characterized. The optimum recipe of HCA materials was also determined. Among the acid properties of zeolites, the Si/Al ratio was found to be the most important factor to get higher hydrocarbon adsorption capacity.

Novel Organic Sensitizers with a Quinoline Unit for Efficient Dye-sensitized Solar Cells

  • Choi, Hye-Ju;Choi, Hyun-Bong;Paek, Sang-Hyun;Song, Ki-Hyung;Kang, Moon-Sung;Ko, Jae-Jung
    • Bulletin of the Korean Chemical Society
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    • 제31권1호
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    • pp.125-132
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    • 2010
  • Three organic sensitizers, JK-128, JK-129, and JK-130 containing quinoline unit are designed and synthesized. Under standard global AM 1.5 solar condition, the JK-130 sensitized solar cell gave a short circuit photocurrent density of 11.52 mA $cm^{-2}$, an open circuit voltage of 0.70 V, and a fill factor of 0.75, corresponding to an overall conversion efficiency of 6.07%. We found that the $\eta$ of JK-130 was higher than those of other two cells due to the higher photocurrent. The higher $J_{sc}$ value is attributed to the broad and intense absorption spectrum of JK-130.

The Crystal and Molecular Structure of 1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl) Urea: Tolazamide ($C_{14}H_{21}N_3O_3S$)

  • Koo, Chung-Hoe;Suh, Jung-Sun;Yeon, Young-Hee;Watanabe, Tokunosuke
    • Archives of Pharmacal Research
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    • 제11권1호
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    • pp.74-79
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    • 1988
  • Crystals of tolazamide, $C_{14}H_{21}N_3O_3S$, are triclinic space group $P{\bar{1}}$ with cell dimensions of a = 6.355 (2), b = 9.223 (2), c = 13.510 (3) A, ${\alpha}\;=\;101.04\;(8),\;{\beta}=92.80(5),\;{\gamma}\;=\;85.72\;(6)^{\circ}$ and Z = 2. Intensities were collected on an automated four-circle diffractometer using graphite-monochromated Cu K ${\alpha}$ radiations. The structure was solved by direct method and refined by full-matrix least-squares to an R factor of 0.058 for 1184 observed reflections. The molecules are dimerized by the $N-H{\cdots}O$ hydrogen bonds. There are only van der Waals interactions between these molecular dimers.

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Study of Diffusion Controlled Reactions in Liquids: A Perturbation Series Solution and a Numerical Solution of the Smoluchowski Equations

  • Mino Yang;Sangyoub Lee;Kim Yung Sik;Kook Joe Shin
    • Bulletin of the Korean Chemical Society
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    • 제10권6호
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    • pp.529-535
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    • 1989
  • A general perturbation series solution of the Smoluchowski equation is applied to investigate the rate of recombination and the remaining probability of a pair of particles in liquids. The radiative boundary condition is employed and the convergence of the perturbation series is analyzed in terms of a convergene factor in time domain. The upper bound to the error introduced by the n-th order perturbation scheme is also evaluated. The long time behaviors of the rate of recombination and the remaining probability are found to be expressed in closed forms if the perturbation series is convergent. A new and efficient method of purely numerical integration of the Smoluchowski equation is proposed and its results are compared with those obtained by the perturbation method. For the two cases where the interaction between the particles is given by (i) the Coulomb potential and (ii) the shielded Coulomb potential, the agreement between the two results is found to be excellent.

팔라듐 촉매를 이용한 (2R)-2-(N,N-Ditosylimido)-3-butenyl methyl malonate의 거대고리화 반응 (A Macrocyclization of (2R)-2-(N,N-Ditosylimido) -3-butenyl methyl malonate by Using Palladium Catalyst)

  • 김규순;이학준
    • 대한화학회지
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    • 제44권1호
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    • pp.30-36
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    • 2000
  • A-factor,(3R)-2-(6-methylheptanoyl)-3-hydroxymethyl-4-butanolide(1)의 전합성을 위하여 선택된 중간체, (2R)-2-(N,N-ditosylimido)-3-butenyl methyl malonate(4)의 Pd(0) 촉매 커플링 반응에서 예상과는 다르게 14각 고리화합물인 bis(2-methoxycarbonyl-(4E)-hexenolide)(15)가 생성되었다. 이 화합물은 X-ray 결정학을 이용하여 구조를 확인하였다. 이 결과는 다양한 크기의 대칭적인 거대고리화합물을 합성할 수 있다는 것을 제시해 주고 있다.

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DSC 분석에 의한 DGEBA/MDA/GN/HQ계의 경화반응 속도론 (Cure Kinetcs of DGEBA/MDA/GN/HQ System by DSC Analysis)

  • 이재영;심미자;김상욱
    • 공업화학
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    • 제5권5호
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    • pp.904-909
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    • 1994
  • 촉매로 작용하는 HQ의 첨가에 따른 DGEBA/MDA/GN계의 경화반응 속도론 변화를 Kissinger equation과 Fractional life법에 의해 연구하였다. HQ가 첨가된 계가 첨가되지 않은 계보다 활성화 에너지는 약간 감소하였고, pre-exponential factor 값은 30% 정도 증가하였다. 그리고, HQ(1.25phr)가 첨가됨으로 인해 반응속도는 1.8배 정도 증가하였다.

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