• Title/Summary/Keyword: G3(+)(MP2)

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Ab Initio Studies on the $(HF)_2(CO)$ Trimers ($(HF)_2(CO)$ 분자착물에 관한 Ab Initio 연구)

  • Kim, Seung Hoon
    • Journal of the Korean Chemical Society
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    • v.42 no.6
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    • pp.629-637
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    • 1998
  • The HF-SCF, MP2 and B3LYP calculations have been performed on the two conceivable clusters $(HF)_2(CO)$ trimers as well as their dimer complexes FH…FH, FH…CO and FH…OC applying $6-31+G^{\ast}^{\ast}$, and $6-311+G^{\ast}^{\ast}$ basis sets. A variety of ground state properties of these trimer complexes have been listed, and compared with corresponding properties of isolated monomers and combined dimers. It was calculated that FH…CO is more stable than FH…OC by average 0.85 kcal/mol and F-H…F-H…C≡O is more stable than F-H…F-H…O≡C by 1-2 kcal/mol. The C≡O stretching bands of the F-H…F-H…C≡O and F-H…F-H…O≡C were red shifted by 24, $37\;cm^{-1}$ compared with the FH…CO and FH…OC respectively. Also, H-F stretching bands were red shifted by 54 and $353\;cm^{-1}$.

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Effect of Supplemental Medicinal Plants(Artemisia, Acanthopanax and Garlic) on Growth Performance, IGF-1 and Meat Quality Characteristics in Growing-Finishing Pigs (사료내 약용 식물(인진쑥, 오가피 및 마늘)의 첨가가 육성-비육돈의 생산성, IGF-1 및 육질 특성에 미치는 영향)

  • Kwon, O.S.;Cho, J. H.;Min, B. J.;Kim, H. J.;Chen, Y. G.;Yoo, J. S.;Kim, I. H.;La, J. C.;Park, H. K.
    • Food Science of Animal Resources
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    • v.25 no.3
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    • pp.316-321
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    • 2005
  • A total of ninety six pigs ($L{\times}Y{\times}D$, 20.92(2.13kg average initial body weight) were used in a 16-week performance growth assay to determine the effect of supplemental medicinal plane (Artemisia, Acanthopanax and Garlic) on growth performance, IGF-1 of serum and carcass characteristics in finishing pigs. The dietary treatments were included 1) CON (basal diet; Control), 2) MP1 (basal diet added $0.02\%$ of medicinal plant mixtures), 3) MP2 (basal diet added $0.04\%$ of medicinal plant mixtures) and 4) MP3 (basal diet added $0.06\%$ of medicinal plant mixtures). Through entire experimental period, as medicinal plants mixture (MP) increased, there was a decrease (linear, P<0.08) in average daily feed intake and an increase (linear, P<0.02; quadratic, P<0.08) in gain/feed. The backfat thickness tended to decrease in pigs fed MP diet compared to pigs fed CON diet (linear, P<0.09; quadratic, P<0.01). Increasing medicinal plane mixture tended to increase in IGF-1 content in serum (linear, P<0.09). The hunter $a^{*}$ (redness) (linear, P<0.01) and $b^{*}$ (yellowness) (linear, P<0.02) values of longissimus muscle were affected by the dietary MP treatments. The color of longissimus muscle was higher in the dietary MP treatments than that of the muscle in the control diet (linear, P<0.03). In conclusion, the result obtained from this feeding triad suggest that the medicinal plants mixture supplementation below $0.06\%$ in diets for growing-finishing pigs can be improved growth performance, IGF-1 and meat quality.

Conformations, Chemical Reactivities and Spectroscopic Characteristics of Some Di-substituted Ketenes: An ab initio Study

  • Gupta, V.P.;Sharma, Archna;Agrawal, S.G.
    • Bulletin of the Korean Chemical Society
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    • v.27 no.9
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    • pp.1297-1304
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    • 2006
  • A systematic study of the structure, energetics and spectral characteristics of substituted aminoketenes $R(NH_2)$C=C=O (R = H, $CH_3$, $NH_2$, OH, $OCH_3$, CH=$CH_2$, C$\equiv$CH, CN, CHO, NO, $NO_2$) which are highly reactive and transient intermediates in synthesis has been conducted by ab initio calculations at the MP2/6- 31G*//MP2/6-31G* level. Twenty four stable isomers of the eleven substituted aminoketenes having dihedral angles $\phi NH_2\sim120{^{\circ}}$ and $60^{\circ}$ have been identified and their optimized geometries and energies obtained. Electrostatic and steric effects on the molecular geometries have been analyzed. While the $\pi$-acceptor groups lead to planar conformations, the electron-donor groups give rise to non-planar conformations. Isodesmic substituent stabilization energies relative to alkenes have been calculated and correlation with group electronegativities established. Role of induction effect by the substituent groups and resonance effects in charge distribution in the molecules has been analyzed. An analysis of the asymmetric stretching frequencies and intensities of the C=C=O group shows that affect of non-$\pi$ acceptor substituents on the frequency is determined by the field effect (F) and resonance effect (R) parameters, the calculated intensities I (km/mol.) are correlated to group electronegativities $x$ of the substituents by the relationship I = 640.2–100.1 $x$ (r = 0.92). The $\pi$-acceptor substituents increase the intensity which may be explained in terms of their delocalizing effect on the negative charge at the $C_{\beta}$ atom.

Effects of Extruded-floating, Slow-sinking, Fast-sinking or Moist Pellet Diets on the Growth and Body Composition in Korean Rockfish(Sebastes schlogeli) (부상, 반부상, 침강 및 습사료가 조피볼락의 성장 및 어체 조성에 미치는 영향)

  • 이상민;전임기;김광석
    • Journal of Aquaculture
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    • v.10 no.2
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    • pp.163-169
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    • 1997
  • An experiment was conducted to determine the effects of feeding extruded-floating (EP), slow-sinking (SP), fast-sinking (FP) or moist (MP) prepared with two different levels of fish meal, respectively, on the growth, feed efficiency and body composition in Korean rockfish (Sebastes schlegeli). Triplicate groups of the 50 fish averaging 75g were fed each of the following diets : high fish meal (72% in diet)-EP, low fish meal SP, low fish meal-FP and low fish meal-MP for 15 weeks. Dietary fish meal levels or pellet types did not influence weight gain, feed efficiency and bo요 composition of the fish (P>0.05). Findings showed that each of EP, SP or FP can by used as a practical type of diet for Koran rockfish.

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Economic Evaluation of The Newly Developed Fish Meal Analog (BAIFA-M) (양어사료의 어분대체품 개발의 경제성 분석)

  • 김기수;배승철;최재영;김우경
    • The Journal of Fisheries Business Administration
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    • v.29 no.1
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    • pp.121-137
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    • 1998
  • This study was conducted to examine the economic evaluation of the newly developed fish meal analog (BAIFA-M) in Korean rockfish feed. A raw fish feed (MP) and two commercially formulated diets (EP) were employed to compare weight gain (WG), feed conversion ratio (FCR) and survival rate (SR) from the sea cage culture system. By using the economic model in the practical sea cage culture system, feed cost, production cost and gross profit per kg production, rate of profit to gross revenue (RPGR), and internal rate of return (IRR) were calculated based upon the results of the experiment and the information of the private aquaculture farm (Young Chang) in Tong young, Korean. IRR criteria is one of the popular economic feasibility analysis methods applicable far aquaculture industry. This is an economic evaluation method to compare the given interest rate or the discount rate with IRR which can be calculated by the difference between the present value of the benefit stream and of the cost stream. The benefits of using EP on WG, FCR, SR, and production cost will be emphasized in this study. Fish averaging 20$\pm$3.6g (Mean$\pm$SD) were randomly distributed in each small cage (6m$\times$6m) as groups of 2,000 fish. By using 3 large size cages (12m$\times$12m), 12 small cages were constructed, and only 9 small cages were employed for three replicates of each diet treatment. To compare with MP diet, two sinking EP diets were designed by our laboratory and produced by the local feed company who wanted to promote these EP diets for the mass cage culture of Korean rockfish in the future. Two EP diets contain white fish meal and/or BAIFA-M as the main animal protein sources : WFM diet, maximum 43% of white fish meal : BAIEA- M diet, 30% of white fish meal nab replaced by BAIFA- M from WFM diet. Results are summarized in Table 1. Fish fed MP diet showed significantly lower SR than does fish fed two EP diets(P<0.05). However, there Were no significant difference on FCR among fish fed three practical diets. Table 1. Average feed conversion ratio (FCR), accumulative average survival rate (SR) and economic evaluation data far three practical diets. As we expected, BAIFA-M diet is more economical than WFM diet as well as MP diet. Feed cost and production cost per kg production from BAIEA - M diet were lower than those from WFM and MP diets. Moreover, gross profit per Kg production, RPGR and IRR from BAIFA- M diet were higher than those from WFM and MP diets. This economic evaluation study clearly indicated that MP diet should be replaced by the commerical formulated EP diets as soon as possible in the near future because MP diet is not economical in the practical sea cage culture system.

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Theoretical Studies of the Gas-Phase Identity Nucleophilic Substitution Reactions of Cyclopentadienyl Halides

  • Lee, Ik-Choon;Li, Hong-Guang;Kim, Chang-Kon;Lee, Bon-Su;Kim, Chan-Kyung;Lee, Hai-Whang
    • Bulletin of the Korean Chemical Society
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    • v.24 no.5
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    • pp.583-592
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    • 2003
  • The gas phase identity nucleophilic substitution reactions of halide anions (X = F, Cl, Br) with cyclopentadienyl halides (1) are investigated at the B3LYP/6-311+G**, MP2/6-311+G** and G2(+)MP2 levels involving five reaction pathways: σ-attack $S_N2$, β-$S_N$2'-syn, β-$S_N$2'-anti, γ-$S_N$2'-syn and γ-$S_N$2'-anti paths. In addition, the halide exchange reactions at the saturated analogue, cyclopentyl halides (2), and the monohapto circumambulatory halide rearrangements in 1 are also studied at the same three levels of theory. In the σ-attack $S_N2$ transition state for 1 weak positive charge develops in the ring with X = F while negative charge develops with X = Cl and Br leading to a higher energy barrier with X = F but to lower energy barriers with X = Cl and Br than for the corresponding reactions of 2. The π-attack β-$S_N$2' transition states are stabilized by the strong $n_C-{\pi}^{*}_{C=C}$ charge transfer interactions, whereas the π-attack γ-$S_N$2' transition states are stabilized by the strong $n_C-{\sigma}^{*}_{C-X}$ interactions. For all types of reaction paths, the energy barriers are lower with X = F than Cl and Br due to the greater bond energy gain in the partial C-X bond formation with X = F. The β-$S_N$2' paths are favored over the γ-$S_N$2' paths only with X = F and the reverse holds with X = Cl and Br. The σ-attack $S_N2$ reaction provides the lowest energy barrier with X = Cl and Br, but that with X = F is the highest energy barrier path. Activation energies for the circumambulatory rearrangement processes are much higher (by more than 18 kcal $mol^{-1}$) than those for the corresponding $S_N2$ reaction path. Overall the gas-phase halide exchanges are predicted to proceed by the σ-attack $S_N2$ path with X = Cl and Br but by the β-$S_N$2'-anti path with X = F. The barriers to the gas-phase halide exchanges increase in the order X = F < Br < Cl, which is the same as that found for the gas-phase identity methyl transfer reactions.

Evaluation of Commercial Diets and Replacement of Raw Fish with Formulated Diets in Moist Pellet for Olive Flounder (Paralichthys olivaceus) (시판 넙치사료의 평가와 모이스트펠렛사료중 냉동어류를 분말배합사료로 대치)

  • KIM Kyu-Il;PARK Hak-Moon;HYUN Young-Sun;YANG Chang-Jin
    • Journal of Aquaculture
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    • v.6 no.3
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    • pp.213-219
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    • 1993
  • Two studies were carried out: to compare commercial flounder diets (C1-C6) with a laboratory-formulated diet (S), and to evaluate moist pellet (MP) prepared with or without raw fish for olive flounder culture. In experiment I, three replicates of 20 fish (42 g in average) each were fed S or each of C1-C6 for four weeks at $17^{\circ}C. For experiment 2, three replicates of 400 fish (78 g in average) each were fed $100\%$ laboratory-formulated grower diet (G), 50\%\;G+50\;%$ frozen mackerel containing $70\%$ moisture or $50\%\;C6$ (the same diet as that used in Exp. 1) +$50\%$ frozen mackerel for six weeks. Weight gain of fish fed S was significantly (P< 0.05) higher than that of fish fed C2 or C3 (26.7 vs 15.4 or 17.5g/fish over the 4-week period, respectively). Feed efficiency was significantly (p<; 0.05) lower in fish fed C2 than in fish fed S but was not different (P> 0.05) between the fish fed Sand the other commercial diets. No significant differences in weight gain were found among the fish fed $100\%\;G,\;50\%\;G+50\%$ frozen mackerel or $50\%$ C6+frozen mackerel. The results of our studies indicate that most of the commercial flounder diets can be improved for better growth, when we compared these diets with a laboratory-formulated diet, and the growth of flounder fed MP containing no raw fish was as good as that of those fed MP prepared with raw fish.

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Process Optimization for Processing of Oyster Crassostrea gigas Gratin with Cream Sauce (크림 굴(Crassostrea gigas) 그라탕의 제조공정 최적화)

  • Lee, Chang Yong;Kim, Ye Youl;Sohn, Suk Kyung;Lee, Seok Min;Oh, Seon Hwa;Kim, Jin-Soo
    • Korean Journal of Fisheries and Aquatic Sciences
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    • v.55 no.2
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    • pp.102-110
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    • 2022
  • This study was conducted to optimize the processing process for the oyster Crassostrea gigas gratin with cream sauce (OG-CS). The optimum concentration of added milk for oyster extract with milk (OE-M) was 35.0% based on the frozen-boiled oyster (F-BO), as suggested by the results of sensory evaluation. Response surface methodology was performed with whipping cream (WC)/[OE-M+mixed powder (garlic powder:onion powder=1:1) (MP)] (X1) and OE-M/MP (X2) as independent variables and viscosity (Y1), amino acid nitrogen (Y2), and overall acceptance for sensory evaluation (Y3) as dependent variables. The optimal proportions were 74.55% of WC, 20.25% of OE-M, and 5.2% of MP, and the predicted multiple response optimal values for the dependent variables were 3,735.6 cP of Y1, 197.0 mg/100 g of Y2, and 6.2 score of Y3. Under optimal conditions, the experimental values for Y1, Y2, and Y3 were 3,711.9±30.0 cP, 198.1±1.9 mg/100 g, and 6.3±0.5 score, respectively, which were not significantly different from the predicted values (P>0.05). Further, the results of sensory evaluation suggested that the optimum concentration of macaroni:cheese (1:2) to be 46.2% based on the F-BO. The OG-CS prepared under these optimal conditions was superior to the commercial seafood gratin in overall acceptance.

Conformational Preferences of Glycerol in the Gas Phase and in Water

  • Jeong, Keun-Hong;Byun, Byung-Jin;Kang, Young-Kee
    • Bulletin of the Korean Chemical Society
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    • v.33 no.3
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    • pp.917-924
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    • 2012
  • The conformational study of glycerol has been carried out using the M06-2X/cc-pVTZ level of theory in the gas phase and the SMD M06-2X/cc-pVTZ level of theory in water in order to understand its conformational preferences and solvation effects. Most of the preferred conformers of glycerol have two $C_5$ hydrogen bonds in the gas phase, as found by the analysis of calorimetric data. It has been known that the solvation drove the hydrogen bonds of glycerol to be weaker and its potential surface to be fatter and that glycerol exists as an ensemble of many feasible local minima in water. The calculated populations of glycerol in the gas phase and in water are consistent with the observed values, which are better than the previously calculated ones at the G2(MP2), CBS-QB3, and SM5.42 HF/6-31G(d) levels of theory.

Effects of extruded pellet and moist pellet on growth performance, body composition, and hematology of juvenile olive flounder, Paralichthys olivaceus

  • Lee, Seunghan;Moniruzzaman, Mohammad;Bae, Jinho;Seong, Minj;Song, Yu-jin;Dosanjh, Bakshish;Bai, Sungchul C.
    • Fisheries and Aquatic Sciences
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    • v.19 no.8
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    • pp.32.1-32.6
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    • 2016
  • A feeding trial was conducted to evaluate the effects of two different sizes of extruded pellets (EP) ($EP_1$ - 3 mm or $EP_2$ - 5 mm) and a moist pellet (MP) in olive flounder, Paralichthys olivaceus, reared in semi-recirculation system. A total of 450 fish with an average initial weight of $5.0{\pm}0.2g$ (mean ${\pm}$ SD) were fed one of the three experimental diets in triplicate groups. At the end of a 6-week feeding trial, weight gain, specific growth rate, and feed efficiency of fish fed EP diets were significantly higher than those of fish fed MP (P < 0.05). Water quality parameters like turbidity, total ammonia nitrogen, and total phosphorous from tanks of fish fed $EP_1$ and $EP_2$ were significantly lower than those from tanks of fish fed MP. Blood plasma glutamic oxaloacetic transaminase and glucose concentration were significantly higher in fish fed MP diet compared to fish fed EP diets (P < 0.05). Whole body crude protein contents in fish fed EP diets were higher than those from the fish fed MP diet. Whole body amino acid content like threonine, aspartic acid, serine, tyrosine, and cystine were found to be significantly higher in fish fed EP diets than those in fish fed MP diet. In considering overall performance of olive flounder, $EP_2$ diet could be recommended for the successful aquaculture of this important fish species.