• Title/Summary/Keyword: G3(+)(MP2)

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Theoretical Study of Phosphoryl Transfer Reactions

  • Han, In-Suk;Kim, Chan-Kyung;Lee, Hai-Whang
    • Bulletin of the Korean Chemical Society
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    • v.32 no.3
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    • pp.889-893
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    • 2011
  • The energetics and transition state (TS) structures of the reactions of six substrates, $R_1R_2P$(=O or S)Cl-type where $R_1=R_2$=Me and/or MeO, with ammonia in acetonitrile are theoretically investigated at the level of CPCM-MP2/6-31+G(d) and CPCM-MP2/6-311+G(3df,2p). The degrees of distortion of TS from the ideal trigonal bipyramidal pentacoordinate, ${\Delta}{{\delta}}_{{\neq}b}$ for a backside and ${\Delta}{{\delta}}_{{\neq}f}$ for a frontside attack, are calculated. The results of calculation suggest that the feasibility of a frontside attack for P=S is greater than that for P=O system when the two ligands, $R_1$ and $R_2$, becomes larger. The experimental and calculated results of anilinolyses of $R_1R_2P$(=O or S)Cl-type show the consistent tendencies.

Evaluation of Muscle Quality of Olive Flounder (Paralichthys olivaceus) Fed Extruded Pellets Containing Different Protein and Lipid Levels, and Raw Fish-based Moist Pellet (단백질 및 지질함량이 다른 배합사료와 생사료로 사육한 넙치의 육질평가)

  • An, Cheul-Min;Park, Hee-Yeon;Son, Meang-Hyun;Kim, Kyoung-Duck;Kim, Kang-Woong;Jang, Mi-Soon
    • Food Science and Preservation
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    • v.18 no.5
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    • pp.729-738
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    • 2011
  • This study was conducted to investigate the effect of extruded pellets (EP) containing different levels of protein (51%-55%) and lipid (9%-15%) on flesh quality of flounder (Paralichthys olivaceus) comparing with raw fish-based moist pellet (MP). Two replicate groups of 40 fish per each tank (initial mean weight 106 g) were fed one of three experimental EP (EP1, EP2 and EP3) containing different protein and lipid levels, a commercial EP (EP4) and MP for 16 weeks. Moisture content of fish fed MP was significantly higher than that of fish fed all EP. Significantly higher contents of 16:1n-7, 20:4n-6, 20:5n-3 and lower 18:2n-6 were observed in fish fed EP4 and MP compared with fish fed EP1, EP2, EP3. The 22:6n-3 content was not significantly different among all groups. Taurine content of fish fed MP was significantly higher than that of fish fed all EP. Asparagine content of fish fed EP1 was significantly higher than that of fish fed EP2, EP, EP4 and MP. Significant difference were observed in lysine and serine contents of fish fed experimental diets. In nucleotides and their related compounds, ATP and AMP content was not affected by diets. Significant difference were observed in IMP contents of fish fed experimental diets. Textural properties, no significant difference was observed among the fish groups fed different diets.

Theoretical Investigation for the Adsorption of Various Gases (COx, NOx, SOx) on the BN and AlN Sheets (N과 AlN 시트에 다양한 기체(COx, NOx, SOx)의 흡착에 관한 이론 연구)

  • Kim, Sung-Hyun;Kim, Baek-Jin;Shin, Chang-Ho;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
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    • v.61 no.1
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    • pp.16-24
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    • 2017
  • The adsorption of various atmospheric harmful gases ($CO_x$, $NO_x$, $SO_x$) on graphene-like boron nitride(BN) and aluminum nitride(AlN) sheets was theoretically investigated using density functional theory (DFT) and MP2 methods. The structures were fully optimized at the $B3LYP/6-31G^{**}$ and $CAM-B3LYP/6-31G^{**}$ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the $CAM-B3LYP/6-31G^{**}$ optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error (BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorption process and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for $CO_x$ and $NO_x$ but to be a chemisorption process for $SO_x$.

Ab Initio Studies of Hexahydroxybenzene Triscarbonate ($C_9O_9$) and Analogous Compounds ($C_9S_9,\;C_9O_6S_3,\;C_9O_3S_6$) (Hexahydroxybenzene Triscarbonate($C_9O_9$)와 유사화합물들의 ab initio 연구)

  • Kwon, Young Hi;Koo, Min Su
    • Journal of the Korean Chemical Society
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    • v.40 no.4
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    • pp.219-228
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    • 1996
  • An ab initio molecular orbital method has been applied to investigation of molecular properties and equilibrium geometries for hexahydroxybenzene triscarbonate (C9O9) and its analogous cyclic compounds (C9S9, C9O6S3, C9O3S6). In these works, the optimized geometry of each compound has been obtained at HF and MP2 levels. These results have shown that the optimized geometries of these compounds prefer D3h planar structure to C3v bowl structure. Calculations of harmonic vibrational frequencies have been also carried out at HF/3-21G* level to analyze normal modes of these compounds. Bonding characters of these compounds are studied by Mulliken and natural populations obtained at HF/6-31G* level. We have also studied the structures and the populations of C6O6 and C6S6 at HF and MP2 levels which are obtained by pyrolyses of C9O9 and analogous compounds. In addition, the single point calculations have been performed to predict the approximate energy barrier for pyrolysis of each compound.

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Nutrient Utilization, Body Composition and Lactation Performance of First Lactation Bali Cows (Bos sondaicus) on Grass-Legume Based Diets

  • Sukarini, I.A.M.;Sastradipradja, D.;Sutardi, T.;Mahardika, IG.;Budiarta, IG.A.
    • Asian-Australasian Journal of Animal Sciences
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    • v.13 no.12
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    • pp.1681-1690
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    • 2000
  • A study on energy and protein utilization, and milk production of Bali cows on grass-legume diets was carried out using 12 first lactation cows (initial BW $263.79{\pm}21.66kg$) during a period of 16 weeks starting immediately post calving. The animals were randomly allotted into 4 dietary treatment groups R1, R2, R3 and R4, receiving from the last 2 months of pregnancy onwards, graded improved rations based on a mixture of locally available grass and legume feed ad libitum. R1 contained on a DM basis 70% elephant grass (PP, Penisetum purpureum) plus 30% Gliricidia sepia leaves (GS), R2 was 30% PP plus 55% GS supplemented with 15% Hibiscus tilliactus leaves (HT, defaunating effect), R3 and R4 were 22.5% PP+41.25% GS+11.25% HT+25% concentrate, where R3 was not and R4 supplemented with zinc di-acetate. TDN, CP and zinc contents of the diets were 58.2%, 12.05% and 18.3 mg/kg respectively for R1, 65.05%, 16.9% and 25.6 mg/kg respectively for R2, 66.03%, 16.71% and 29.02 mg/kg respectively for R3 and 66.03%, 16.71% and 60.47 mg/kg respectively for R4. Milk production and body weight were monitored throughout the experimental period. In vivo body composition by the urea space technique validated by the body density method and supported by carcass data was estimated at the start and termination of the experiment. Nutrient balance and rumen performance characteristics were measured during a balance trial of 7 days during the 3rd and 4th week of the lactation period. Results indicated that quality of ration caused improvement of ruminal total VFA concentration, increments being 52 to 65% for R2, R3 and R4 above R1, with increments of acetate being less (31 to 48%) and propionate being proportionally more in comparison to total VFA increments. Similarly, ammonia concentrations increased to 5.24 to 7.07 mM, equivalent to 7.34 to 9.90 mg $NH_3-N/100ml$ rumen fluid. Results also indicated that feed quality did not affect DE and ME intakes, and heat production (HP), but increased GE, UE, energy in milk and total retained energy (RE total) in body tissues and milk. Intake-, digestible- and catabolized-protein, and retained-protein in body tissues and milk (Rprot) were all elevated increasing the quality of ration. Similar results were obtained for milk yield and components with mean values reaching 2.085 kg/d (R4) versus 0.92 kg/d (R1) for milk yield, and 170.22 g/d (R4) vs 71.69 g/d (R1), 105.74 g/d (R4) vs 45.35 g/d (R1), 101.34 g/d (R4) vs 46.36 g/d (R1) for milk-fat, -protein, and -lactose, respectively. Relatively high yields of milk production was maintained longer for R4 as compared to the other treatment groups. There were no significant effects on body mass and components due to lactation. From the relationship $RE_{total}$ (MJ/d)=12.79-0.373 ME (MJ/d); (r=0.73), it was found that $ME_{m}=0.53MJ/kgW^{0.75}.d$. Requirement of energy to support the production of milk, ranging from 0.5 to 3.0 kg/d, follows the equation: Milk Prod. ($Q_{mp}$, kg/d)=[-2.48+4.31 ME($MJ/kg^{0.75}.d$)]; (r=0.6) or $Q_{mp}$=-3.4+[0.08($ME-RE_{body\;tissue}$)]MJ/d]; (r=0.94). The requirement for protein intake for maintenance ($IP_m$) equals $6.19 g/kg^{0.75}.d$ derived from the relationship RP=-47.4+0.12 IP; (r=0.74, n=9). Equation for protein requirement for lactation is $Q_{nl}$=[($Q_{mp}$)(% protein in milk)($I_{mp}$)]/100, where $Q_{nl}$ is g protein required for lactation, $Q_{mp}$ is daily milk yield, Bali cow's milk-protein content av. 5.04%, and $I_{mp}$ is metabolic increment for milk production ($ME_{lakt}/ME_{m}=1.46$).

Effects of Cutting Condition on Quality of Nursery Plant and Fruit Yield in 'Sulhyang' Strawberry (삽목 조건이 '설향' 딸기의 묘소질 및 과실 수량에 미치는 영향)

  • Sang Woo Lee;Yong Hyuk Lee;Jeum Kyu Hong;Sung Hwan Choi;Soo Jeong Park
    • Journal of Bio-Environment Control
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    • v.32 no.4
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    • pp.405-415
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    • 2023
  • This study was conducted to investigate optimal conditions for cutting propagation of the strawberry cultivar "Sulhyang" through the collection methods of cuttings (runners tips), leaf number of cuttings, and cutting time. Cuttings were collected from the mother plant in the nursery bed (MP) and plants after fruit harvest (HP); the leaf number of cuttings was 0, 1, and 2, and the cutting time was at one-week intervals from June 4 to July 9. The survival rates for MP and HP cuttings were notably high, reaching 99.5% and 98.7%, respectively, but no significant difference was found. The number of roots were higher in MP cuttings, and there was no significant difference in crown and leaf growth. The fruit yields were 419.2 and 428.4 g, for MP and HP cuttings, respectively. The survival rates according to leaf number of cuttings were 98.1% and 98.3% for 1 and 2 remaining leaves, respectively, and remarkably lower at 25.3% for no remaining leaves. The root numbers were 26.0 and 26.3 for 1 and 2 remaining leaves, respectively, compared with 23.5 for no remaining leaves, with no significant differences in crown and leaf growth. The fruit yields were 424.4 and 421.5 g for 1 and 2 remaining leaves, respectively, and 396.7 g for no remaining leaves. The survival rates according to cutting time was over 97.2% in all cutting time without any difference in each treatment. The root, shoot, and crown of the nursery plant before planting showed the best growth in the cuttings on June 4 and 11, resulting in the highest fruit yields of 433.3 and 426.4 g, respectively, with the lowest yields at 384.5 g for cutting time on July 9. Both MP and HP materials proved suitable for strawberry cuttings. The optimal leaf number for cuttings was at least 1, and the optimal cutting time in Gyeongnam area was evaluated as around June 4-11.

Comparative Studies on the Reactions of Carbamyl and Thiocarbamyl Halides with NH3 in the Gas Phase and in Aqueous Solution: A Theoretical Study

  • Kim, Chang-Kon;Han, In-Suk;Sohn, Chang-Kook;Yu, Yu-Hee;Su, Zhishan;Kim, Chan-Kyung
    • Bulletin of the Korean Chemical Society
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    • v.33 no.6
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    • pp.1955-1961
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    • 2012
  • In this work, the reactions of carbamyl and thiocarbamyl halides with $NH_3$ were studied in the gas phase at the MP2(FC)/6-31+G(d) level of theory. Single point calculations were performed at the QCISD/6-311+G(3df,2p) to refine the energetics. The reaction mechanisms were also studied in aqueous solution. The structures were fully optimized at the CPCM-MP2(FC)/6-31+G(d) and refined by a single point CPCM-QCISD/6-311+G(3df,2p) calculations. The reaction mechanisms for the title compounds were compared with those for the acetyl and thioacetyl halides. The lower reactivity of carbamyl (and thiocarbamyl) groups was explained by comparing the C=O and C=S ${\pi}$-bond strengths as well as resonance contributions in the ground state.

Computational Study on OH and Cl Initiated Oxidation of 2,2,2-Trifluoroethyl Trifluoroacetate (CF3C(O)OCH2CF3)

  • Singh, Hari Ji;Tiwari, Laxmi;Rao, Pradeep Kumar
    • Bulletin of the Korean Chemical Society
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    • v.35 no.5
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    • pp.1385-1390
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    • 2014
  • Hydrofluoroethers (HFEs) are developed as a suitable for the replacement of environmentally hazardous CFCs and are termed as third generation refrigerants. One of the major products of decomposition of HFEs in the atmosphere is a fluoroester. The present study relates to the OH and Cl initiated oxidation of $CF_3C(O)OCH_2CF_3$ formed from the oxidation of HFE-356mff. The latter is used as a solvent in the industry and reaches the atmosphere without any degradation. Kinetics of the titled molecule has been studied at MPWB1K/6-31+G(d,p) level of theory. Single point energy calculations have been made at G2(MP2) level of theory and barrier heights are determined. The rate constants are calculated using canonical transition state theory. Tunnelling correction are made using one-dimensional Eckart potential barrier. The rate constant calculated during the present study are compared with the experimental values determined using relative rate method and FTIR detection technique.

The Pharmacological Activity of Coffee Fermented Using Monascus purpureus Mycelium Solid-state Culture Depends on the Cultivation Area and Green Coffees Variety (원산지 및 품종에 따라 조제된 홍국균 균사체-고체발효 원두커피의 생리활성)

  • Kim, Hoon;Yu, Kwang-Won;Lee, Jun-Soo;Baek, Gil-Hun;Shin, Ji-Young
    • Korean Journal of Food Science and Technology
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    • v.46 no.1
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    • pp.79-86
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    • 2014
  • In previous work, we fermented coffee beans using solid-state culture with various fungal mycelia to enhance the physiological activity of the coffee. The coffee fermented with Monascus sp. showed a higher physiological activity than non-fermented coffee or other coffees fermented with mushroom mycelium. The aim of this study was to characterize the various fermented coffees with respect to their area of cultivation and their variety using Monascus purpureus (MP) mycelium solid-state culture. Thirty types of green coffee beans, which varied in terms of their cultivation area or variety, were purchased from different suppliers and fermented with MP under optimal conditions. Each MP-fermented coffee was medium roasted and extracted further using hot water (HW) under the same conditions. Of the HW extracts, those derived from MP-Mandheling coffees had the highest yield (13.6-15.5%), and MP-Robusta coffee showed a significantly higher polyphenolic content (3.03 mg gallic acid equivalent/100 mg) and 2,2'-azino-bis(3-ethylbenzthiazoline-6-sulphonic acid) free radical scavenging activity (27.11 mg ascorbic acid equivalent antioxidant capacity/100 mg). Furthermore, in comparison to other MP-fermented coffees at $1,000{\mu}g/mL$, MP-Robusta coffee showed not only the most effective inhibition of tumor necrosis factor-${\alpha}$ (TNF-${\alpha}$) production in LPS-stimulated RAW 264.7 cells (67.1% of that in LPS-stimulated control cells), but also an effective inhibition of lipogenesis in 3T3-L1 adipose cells (22.2% of that in differentiated control cells). In conclusion, these results suggest that Vietnam Robusta coffee beans solid-state fermented with MP mycelium are amenable to industrial applications as a functional coffee beverage or material.

Growth Performance and Blood Chemistry of Starry Flounder Platichthys stellatus Fed Extruded and Moist Pellet (공급 사료에 따른 강도다리 (Platichthys stellatus)의 성장과 혈액성분의 변화)

  • Park, Seongdeok;Kim, Jae Won;Kim, Pyong Kih;Jeon, Joong-Kyun
    • Korean Journal of Environmental Biology
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    • v.34 no.3
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    • pp.133-140
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    • 2016
  • This study was evaluated individual growth and hematological changes of young starry flounder, using hyperpigmentation marks on the blind side of body after feeding extruded pellet (EP) and moisture pellet (MP) for 45 days. As a result, the fish grew up to $220.1{\pm}47.8g$ in the EP treatment and $224.7{\pm}42.4g$ in the MP treatment, so the weight gain was significantly higher in the MP treatment ($74.6{\pm}17.3%$) than in the EP treatment ($63.7{\pm}16.9%$) (P<0.05). Osmolalities of flounder after 45 days culture were similar between the treatments (P>0.05), showing values of $359.8{\pm}4.2mOsm\;kg^{-1}$ in the EP treatment and $358.5{\pm}6.2mOsm\;kg^{-1}$ in the MP treatment. Similarly, other blood chemistry indicators such as sodium, chloride, total protein, albumin, glucose, total cholesterol, BUN, creatinine, ammonia, triglyceride, cortisol, GOT, GPT and hematocrit showed no differences between the treatments. However, the free fatty acid concentration was significantly higher in the MP treatment than in the EP treatment (P<0.05).