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Conformations and Vibrational Frequencies of a Precursor of Benzovesamicol Analogues Studied by Density Functional Theories

  • Park, Jong-Kil;Choe, Sang Joon
    • Bulletin of the Korean Chemical Society
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    • v.35 no.8
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    • pp.2311-2316
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    • 2014
  • Conformations and vibrational frequencies of the racemic (2RS,3RS)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol-(I) [(2RS,3RS)-(I)], a precursor of benzovesamicol analogues, have been carried out using various DFT methods (M06-2X, B3LYP, B3PW91, PBEPBE, LSDA, and B3P86) with basis sets of 6-31G(d), 6-31+G(d,p), 6-311+G(d,p), 6-311++G(d,p), cc-pVTZ, and TZVP. The LSDA/6-31G(d) level of theory shows the best performance in reproducing the X-ray powder structure. However, the PBEPBE/cc-pVTZ level of theory is the best method to predict the vibrational frequencies of (2RS,3RS)-(I). The potential energy surfaces of racemic pairs (2RS,3RS)-(I) and -(II) are obtained at the LSDA/6-31G(d) level of theory in the gas phase and in water. The results indicate that (2RS,3RS)-(I) are more stable by ~0.75 kcal/mol in energy than (2RS,3RS)-(II) in water, whereas conformer AIIg and BIIg are more stable by ~0.04 kcal/mol than AIg in gas phase. In particular, the hydrogen bond distances between the N of piperazine and the OH of tetrahydronaphthalen become longer in gas, compared with those in the water phase. Vibrational frequencies calculated at the PBEPBE/cc-pVTZ level of theory in the gas phase are larger than those in water, whereas their intensities in the gas phase are weaker than those in water.

Measurement of Springback of AZ31B Mg Alloy Sheet in Draw/bend Test (AZ31B 마그네슘 합금 판재에 대한 드로우벤드 시험과 스프링백 측정)

  • Choi, J.G.;Lee, M.G.;Kim, H.Y.
    • Proceedings of the Korean Society for Technology of Plasticity Conference
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    • 2007.05a
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    • pp.302-305
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    • 2007
  • The springback characteristics of AZ31B magnesium alloy sheet was investigated in OSU draw/bend test. Springback is the elastically-driven change of shape of a part after forming and it should be estimated and controlled to manufacture more precise products in sheet forming. The demands are increasing for magnesium alloy sheet press forming, but the study on its springback characteristics is insufficient. Strip draw/bend tests were conducted with various conditions - die radius, sheet thickness and controlled tensile force. The springback angles were measured from 'sidewall curl' of deformed shape. The tendency of springback angle was observed from the tests.

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Measurement of Springback of AZ31B Mg Alloy Sheet in OSU Draw/bend Test (AZ31B 마그네슘 합금 판재의 OSU 드로우벤드 시험과 스프링 백 측정)

  • Choi, J.G.;Choi, S.C.;Lee, M.G.;Kim, H.Y.
    • Transactions of Materials Processing
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    • v.16 no.6
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    • pp.447-451
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    • 2007
  • The springback characteristics of AZ31B magnesium alloy sheet was investigated in OSU draw/bend test Springback is the elastically-driven change of shape of a part after forming and it should be estimated and controlled to manufacture more precise products in sheet forming. Magnesium alloy sheets have unique mechanical properties such as high in-plane anisotropy/asymmetry of yield stress and hardening response. So, there will be a difference in the prediction of springback with symmetric mechanical properties for magnesium alloy sheets. In this work, the Strip draw/bend tests were conducted with various conditions - die radius, sheet thickness and controlled tensile force and the tendency of springback angle was observed from the tests.

BOUNDED FUNCTION ON WHICH INFINITE ITERATIONS OF WEIGHTED BEREZIN TRANSFORM EXIST

  • Jaesung Lee
    • Korean Journal of Mathematics
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    • v.31 no.3
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    • pp.305-311
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    • 2023
  • We exhibit some properties of the weighted Berezin transform Tαf on L(Bn) and on L1(Bn). As the main result, we prove that if f ∈ L(Bn) with limk→∞ Tkαf exists, then there exist unique M-harmonic function g and $h{\in}{\bar{(I-T_{\alpha})L^{\infty}(B_n)}}$ such that f = g + h. We also show that of the norm of weighted Berezin operator Tα on L1(Bn, ν) converges to 1 as α tends to infinity, where ν is an ordinary Lebesgue measure.

A Study on the Experimental Evaluation of AZ31B Sheet Formability with Circle and Rectangle Shape (AZ31B 마그네슘합금 판재의 원형 및 사각 딥드로잉 성형성의 실험적 평가)

  • Kwon, K.T.;Kang, S.B.;Kang, C.G.
    • Proceedings of the Korean Society for Technology of Plasticity Conference
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    • 2007.10a
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    • pp.250-253
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    • 2007
  • Since Mg alloy has many attractive advantages among the practically used metals, many researchers have been studied to develop useful process and material. The crystal structure of Magnesium was hexagonal close-packed, so its formability was poor at room temperature. But formability was improved in high temperature with increasing of slip planes, twins, dynamic recrystallization. In this study The formability of AZ31B magnesium sheet is estimated according to the variable temperatures, forming speed, thickness, blank holding force. The results of deep drawing experiences show that the formability is well at the range from 200 to $250^{\circ}C$, 20 to 60 mm/min forming speed and 2.5 to 3KN blank holding force.

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In Vivo Preperation of Standard Reference Materials of Lead in Blood (생체내 혈중 납 표준물질의 제조)

  • Chung, Kyou-Chull;Choi, Ho-Chun
    • Journal of Preventive Medicine and Public Health
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    • v.28 no.4 s.51
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    • pp.863-873
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    • 1995
  • This report describes a preperation and characterization of canine blood lead(Pb) standard reference material(SRM). Three adult beagle dogs(A, B, and C)were orally dosed with gelatin capsules containing $Pb(NO_3)_2$, equivalent to $10\sim80mg$ Pb/kg body weight. Blood was drawn 24 hours after the dose from the cephalic vein into lead free 500ml Pyrex beaker in which EDTA.K was contained as an anticoagulant. The amount of lead given to individual dog was varied arbitrarily. Three month later, 3 canine animals were orally dosed with lead secondarily to make mixed SRM(D1) which was mixed different concentrations of lead in bloods with A1, B1, and C1 in vitro. The SRMs for A, B, C, A1, B1, C1, and D1 were distributed 2ml each into more than 300 lead free bottles, and were stored in refregerator at $4^{\circ}C$. The amount of lead in canine whole blood samples were determined using a Varian 30A atomic absorption spectrophotometer(AAS) with a model GTA-96 graphite tube atomizer with D2 background correction and a Hitachi Z-8100 AAS with Zeeman background correction. The sensitivity and detection limits for lead determination of Varian 30A were $0.46{\mu}g/L,\;0.34{\mu}g/L,\;and\;0.56{\mu}g/L,\;0.14{\mu}g/L$ of Hitachi Z-8100, respectively. Day to day variations in determination of blood lead concentration in a certain sample were $31.11{\pm}1.36{\mu}g/100ml$ by Varian 30A, and $33.08{\pm}0.82{\mu}g/100ml$ by Hitachi Z-8100, showing the difference of 3% between the two results. At the blood lead concentrations of $56.31{\pm}1.98{\mu}g/100ml(A),\;40.89{\pm}0.80{\mu}g/100ml(B),\;59.01{\pm}1.38{\mu}g/100ml(C)$, the precisions of replicated measurements by AAS were 3.52%, 1.96%, and 2.34%, respectively. Coefficient variation(CV) of SRMs(A, B, and C) within a standard sample were ranged from 0.92% to 7.50%, and those between 5 standard samples were 1.21%, 2.64%, and 1.11%, respectively, showing inter-vial variation of $1{\mu}g/100ml$. Lead levels in SRMs during one month storage were unchanged. The overall recoveries were $89.6\sim100.4%,\;91.6\sim101.9%,\;90.3\sim100.0%$ for A, B, and C SRMs, means were $56.46{\pm}2.69{\mu}g/100ml,\;39.35{\pm}1.89{\mu}g/100ml,\;57.40{\pm}2.31{\mu}g/100ml$, and measurement ranges were$52.88{\pm}59.26{\mu}g/100ml,\;37.47{\pm}41.68{\mu}g/100ml,\;54.80{\pm}60.69{\mu}g/100ml$, respectively. Those results were laid within confidence limits values. The lead concentrations in the mixed sample(D1) stored over one month period were ranged from $32.76{\mu}g/100ml\;to\;33.54{\mu}g/100ml$, with CV ranging from 1.2% to 2.7%. The results were similiar to each of single samples(A1, B1, and C1) in respect of homogeneity and stability. Results of the mixed blood sample analysed after 1 month storage at $4^{\circ}C$ by four other laboratories(L1, L2, L3, L4) were similar with those of our laboratory($L5;31.18{\pm}0.24{\mu}g/100ml$, acceptable range by $CDC;25.18\sim37.18{\mu}g/100ml$), showing the concentrations of $25.91{\pm}1.19{\mu}g/100ml(L1),\;34.16{\pm}0.22{\mu}g/100ml(L2),\;35.68{\pm}0.85{\mu}g/100ml(L3),\;30.95{\pm}0.46{\mu}g/100ml(L4)$ in a each samples.

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Structural and Molecular Orbital Properties of Some Boroxine Derivatives-A Theoretical Study

  • Turker, Lemi;Gumus, Selcuk;Atalar, Tane
    • Bulletin of the Korean Chemical Society
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    • v.30 no.10
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    • pp.2233-2239
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    • 2009
  • In the present study, firstly, the variations of the geometric parameters induced by different substituents on boroxine skeleton (symmetrically H, $CH_3$, Cl, F, $NO_2$ substituted boroxines) are investigated by using B3LYP/6-31G(d,p), RHF/6-31G(d,p), and MP2/6-31G(d,p) levels of the theory. The second objective is to estimate the substituent effect on the molecular aromaticity of boroxine derivatives using energetic and NICS criteria. Moreover, the effects of different theoretical levels on NICS values have been investigated in a systematic approach. Lastly, a rotational analysis has been performed to investigate the effect of rotation around the B-Me and B-$NO_2$ bonds on total energy of the system. It has been found that electron withdrawing substituents contribute the aromaticity of boroxine affirmatively. Conversely, electron donors make the system less aromatic. Also, the theoretical vibrational spectra for these boroxine derivatives are presented and compared with the experimental data from the literature.

Stuy on the Composition of Pleurotus ferulae Fruit Body (아위버섯의 성분에 관한 연구)

  • 차월석;이희덕;김종수
    • Journal of Life Science
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    • v.14 no.2
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    • pp.205-208
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    • 2004
  • The composition of Pleurotus ferulae fruit body (PFF) has been investigated to determine the possible use for medicinal and edible purposes. The nutritional compositions of PFF were as follows; carbohydrate 54.3 g%, crude protein 20.2 g%, moisture 12.5 g%, crude fat 8.0 g% and ash 5.0 g% (w/w). Potassium concentration in PFF was high up to 2,337.0 mg% (w/w) and Mg, Na, Zn, Ca and Fe were followed. There were seventeen amino acids in PFF. The glutamic acid content was high up to 13.65% mol and aspartic acid, glysine, alanine, leucine, arginine, valine and lysine were followed. Since PFF contains major free amino acids such as alanine, phenylalanine, tyrosine and leucine, it will be a favorable food stuff, Vitamin contents of PFF were vitamin A 0.12, vitamin B$_1$ 0.31, vitamin B$_2$ 0.68, vitamin C 7.99, vitamin E 316.88 and vitamin D$_3$ 0.29 mg%. PFF will have a good anti-aging effect due to the high content of vitamin C and E.

NEW ALGEBRAS USING ADDITIVE ABELIAN GROUPS I

  • Choi, Seul-Hee
    • Honam Mathematical Journal
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    • v.31 no.3
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    • pp.407-419
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    • 2009
  • The simple non-associative algebra $N(e^{A_S},q,n,t)_k$ and its simple sub-algebras are defined in the papers [1], [3], [4], [5], [6], [12]. We define the non-associative algebra $\overline{WN_{(g_n,\mathfrak{U}),m,s_B}}$ and its antisymmetrized algebra $\overline{WN_{(g_n,\mathfrak{U}),m,s_B}}$. We also prove that the algebras are simple in this work. There are various papers on finding all the derivations of an associative algebra, a Lie algebra, and a non-associative algebra (see [3], [5], [6], [9], [12], [14], [15]). We also find all the derivations $Der_{anti}(WN(e^{{\pm}x^r},0,2)_B^-)$ of te antisymmetrized algebra $WN(e^{{\pm}x^r}0,2)_B^-$ and every derivation of the algebra is outer in this paper.

Vitamin $B_{12}$ Content Using Modified Microbioassay in Some Korean Popular Seaweeds, Fish, Shellfish and Its Products (미생물분석법을 이용하여 한국인이 즐겨 섭취하는 일부 해조류 및 어패류와 그 가공식품의 비타민 $B_{12}$ 함량 분석)

  • Kwak, Chung-Shil;Park, June-Hee;Cho, Ji-Hyun
    • Journal of Nutrition and Health
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    • v.45 no.1
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    • pp.94-102
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    • 2012
  • There is a limitation to estimate vitamin $B_{12}$ intake due to a lack of data on vitamin $B_{12}$ content in many Korean foods. In this study, vitamin $B_{12}$ content was determined in some seaweeds, fish, and shellfish and their product that are consumed in Korea using a modified microbioassay with Lactobacillus delbruecki ATCC 7830. Dried laver and dried seasoned and toasted laver contained very high levels of vitamin $B_{12}$ (66.8 and $55.2-71.3\;{\mu}g$/100 g, respectively. Sea lettuce and seaweed fulvescene also contained high vitamin $B_{12}$ content of 5.47-9.41 and $6.46-7.20\;{\mu}g$/100 g, respectively, whereas sea mustard and sea tangle contained low levels of vitamin $B_{12}$; vitamin $B_{12}$ was not detected in seaweed fusifome. Pacific saury, trout, sea-bass, or squid contained 12.01, 2.00, 0.49 and $2.33\;{\mu}g$ vitamin $B_{12}$/100 g, respectively. Ochellatus octopus, and naked sand lance contained 0.72-1.43 and $3.68\;{\mu}g$ vitamin $B_{12}$/100 g, respectively. Dried Alaska pollack con-tained $0.19-2.64\;{\mu}g$ vitamin $B_{12}$/100 g. Shellfish such as little neck clam and small ark shellfish contained high levels of vitamin $B_{12}$ of $30.5-40.5\;{\mu}g$/100 g, and mussel and abalone contained 17.71 and $7.82\;{\mu}g$/100 g, respectively. Of unique Korean traditional fermented seafood products, salt-fermented products of squid ($2.91\;{\mu}g$/100 g), clams ($34.31\;{\mu}g$/100 g), Ala-ska pollack roe ($9.98-12.02\;{\mu}g$/100 g), hairtail guts ($4.58\;{\mu}g$/100 g) or small shrimp ($0.58-1.55\;{\mu}g$/100 g), and fish sauce from anchovies ($1.52-1.78\;{\mu}g$/100 mL), sand eel ($0.22-0.24\;{\mu}g$/100 mL) or small shrimp ($0.19-0.78\;{\mu}g$/100 mL) were analyzed. A few commercial brands of flying fish roe ($0.73-1.73\;{\mu}g$/100 g), canned tuna ($0.40\;{\mu}g$/100 g), and fried fish paste ($0.25-0.69\;{\mu}g$/100 g) were also analyzed. In conclusion, vitamin $B_{12}$ content in these foods, chosen considering the Korean food culture, should contribute to improve the present vitamin $B_{12}$ food database. It may be helpful to estimate vitamin $B_{12}$ intake more correctly than before, and provide additional information for dietary education related to vitamin $B_{12}$ and meal management.