• Bulletin of the Korean Chemical Society
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• 제18권8호
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• pp.880-886
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• 1997

Ab initio calculations were carried out on the gas phase acid-catalyzed hydrolysis reactions of sulfinamide using the 3-21G* basis sets. Single point calculations were also performed at the MP2/6-31G* level. The first step in the acid-catalyzed hydrolysis of N-methylmethanesulfinamide, Ⅰ, involves protonation. The most favorable form is the O-protonated one, Ⅱ, which is then transformed into a sulfurane intermediate, Ⅲ, by addition of a water molecule. The reaction proceeds further by an intramolecular proton transfer from O to N (TS2), which is followed by N-S bond cleavage (TS3) leading to the final products. The rate determining step is the N-S bond cleavage (TS3) at the RHF/3-21G* level, whereas it becomes indeterminable at the MP2/6-31G*//3-21G* level of theory. However, the substituent effect studies with N-protonated N-arylmethanesulfinamide, ⅩⅢ, at the MP2/6-31G*//3-21G* level support the N-S bond breaking step as rate limiting.

• 한국잡초학회지
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• 제30권3호
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• pp.300-307
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• 2010

최근에 등록된 mesotrione+pretilachlor(MP) 및 bensulfuron-methyl+mesotrione+pretilachlor+pyriftalid (BMPP)에 대한 벼 생태형간 약해 반응을 조사하기 위해 통일형(장립종) 및 일본형(단립종) 각 3 품종을 표준량과 2배량을 처리하여 온실에서 포트시험한 결과는 다음과 같다. 제초제 MP 및 BMPP에 대한 약해 반응은 벼 생태형에 따라 달랐는데 통일형 품종은 모두 감수성을 보였으나 일본형 벼는 약해가 발생하지 않았다. 통일형 벼는 제초제 처리 후 5일부터 백화증상을 보였고 7일에 약해증상이 뚜렷하였으며 처리 후 14일에는 약해증상이 처리 후 7일 보다 약해지는 경향이었다. 약해정도는 처리농도가 증가할 수록 약해 발생이 심하였다. MP 및 BMPP에 대한 통일형 벼 품종의 초장 억제율은 90g a.i. $ha^{-1}$(표준량)에서 18~43%, 배량에서 30~50% 억제되었고 건물중은 초장보다 억제가 더 커 표준량에서는 46~73%, 배량에서는 65~82%가 억제되었고 억제정도는 농도가 증가할수록 컸다. 하지만 대부분의 일본형 벼는 제초제 2배에서도 약해증상을 보이지 않았으나 초장 및 건물중이 약간 억제 되었다. 벼 생태형별 MP에 대한 50% 생육억제 농도를 조사한 결과, 통일형 벼는 37g a.i. $ha^{-1}$로 일본형 벼의 476g a.i. $ha^{-1}$보다 12.9배나 낮았다. 이상의 결과에서 mesotrione을 함유하고 있는 MP 및 BMPP에 대한 벼 생태형간 반응에 차이가 있고, 초다수형 벼 재배시 초기 잡초 발아전 제초제로서 MP 및 BMPP의 사용을 자제하는 것이 바람직하다.

• 농업과학연구
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• 제47권3호
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• pp.415-424
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• 2020

This study investigated the effects of an ethylene scrubber (ES) with a micro-perforated polypropylene (MP-PP, 30 ㎛) or a high density polyethylene (MP-HDPE, 30 ㎛) film liner for the export carton packaging box in 'Campbell Early' grapes. Rachis browning was highest in the untreated group, followed by MP-PP and MP-HDPE for 14 days of simulated marketing at 20℃. The combination treatment of ES with the film liners showed a partial inhibition of the rachis browning regardless of the film liners. The effects of an alcohol releaser (AR) sachet or chlorine dioxide (CD) diffuser co-packaging were also investigated in the 'Campbell Early' grapes packed with the MP-HDPE (40 × 99 pin hole·m^-2) film liner. The CD 1 g treatment showed a very limited weight loss of 1.1%, which was significantly lower than the 4.7% of the untreated control after 14 days of simulation marketing at 20℃. The berry shatter was 0.7% for the MP-HDPE + CD 1 g treatment and 1.8% for the MP-HDPE + CD 5 g treatment on the 10th day of the simulated marketing, which was significantly lower than the 8.9% of the control. The stem browning was significant suppressed until the 10th day of the simulated marketing. In particular, the CD 1 g treatment in combination with the MP-HDPE showed a low rachis and pedicel browning index of 2.0, which is 50% and 40% lower than that of the untreated control and the MP-HDPE single treatment, respectively. In addition, the CD 1 g treatment group showed a higher decay reduction effect than the CD 5 g treatment group, which caused high concentration damage.

• 대한화학회지
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• 제52권3호
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• pp.322-327
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• 2008

HOOCl-H2O cluster에 대하여 안정한 구조와 결합에너지를 MP2/6-311G(d,p), MP2/6-311G(2d,2p)의 방법으로 계산하였고 vibrational frequency계산을 하여 HOOCl의 vibrational frequency와 비교하였다. Skew HOOCl-H2O cluster가 가장 안정한 cluster로 나타났고 결합에너지는 46~48 kJ/mol 정도이며 trans HOOCl-H2O cluster의 경우도 이보다 불안정하나 비교적 큰 결합에너지를 갖는 것으로 나타났다.

• 한국양식학회지
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• 제18권4호
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• pp.287-292
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• 2005

본 연구는 넙치 육성용으로 실험 부상배합사료와 시판사료 및 생사료의 효능을 비교하기 위해 평균 체중 43.5 g의 넙치를 8주 동안 사육하였다. 실험사료로 4종류의 부상배합사료(EPl-EP4), 시판사료 4종류(EP5-EP8)및 습사료(MP)를 준비하여 1일 3회 만복으로 공급하였다. 사육실험 결과, 생존율은 모든 실험구에서 $85\%$ 이상으로 양호하였으며, 증중률은 EP2-EP4 실험구에서 가장 높은 값을 보였으며, EP6 실험구에서 가장 낮았다. 사료효율과 단백질효율은 MP 실험구에서 가장 낮은 값을 보인 반면, 일일 사료섭취율과 일일 단백질섭취율은 MP 실험구에서 가장 높은 값을 보였다. 어체의 단백질 함량은 실험구간에 유의한 차이가 없었으나, 수분, 지질 및 회분 함량은 사료에 따라 유의한 차이를 보였다. 혈액의 총 단백질은 모든 실험구간에 유의한 차이가 없었으며 , 중성지방은 EP3 실험구에서 높은 값을 보이긴 하였지만, EP7 실험구를 제외한 모든 실험구간에 유의한 차이는 없었다. 이상의 결과들로 보아 평균체중 42 g${\~}$108 g인 넙치의 성장을 위해 EP2-EP4를 공급하여도 좋을 것으로 판단된다.

• 한국식품저장유통학회지
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• 제31권2호
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• pp.245-255
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• 2024

The proximate composition, quality characteristics, antioxidant activity, and sensory evaluation scores of yakgwa added with mealworm powder (MP) were examined. MP contained 5.83 wt% moisture, 55.70 wt% crude protein, 35.96 wt% crude fat, 3.70 wt% crude ash, and 2.43 wt% carbohydrate and feature total polyphenol and flavonoid contents of 406.52 mg GAE/100 g and 21.18 mg NE/100 g, respectively. The DPPH and ABTS^•+ radical scavenging activities and the reducing power of MP were determined as 90.25%, 44.06%, and 1.74, respectively. Except for moisture and carbohydrate content, the proximate composition of mealworm yakgwa (MY) increased with the amount of MP increased. The pH of the dough increased with the addition of MP, whereas the expansion degree tended to decrease. Sugar content was highest at MP contents of 0 wt% and 12 wt% (FM4 group), and hardness was lowest in the FM4 group. With the increasing MP content, the L, b values and antioxidant activity increased, whereas a value decreased. The sensory evaluation scores for the overall preference, appearance, color, and taste were lowest in the FM4 group. These results suggested that MP contents of 6-9 wt% were optimal for mealworm-based yakgwa.

• 대한화학회지
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• 제48권3호
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• pp.229-235
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• 2004

고에너지 화합물의 수소결합 현상을 연구하기 위하여 nitromethane 단량체 (monomer)와 이합체 (dimer)에 대하여 Gaussian-98 프로그램을 사용하여 restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p), MP2/6-311++G 계산을 수행하였다 . 이러한 이론적 연구를 통하여 nitromethane 단량체 및 이합체의 구조와 수소결합 및 진동스펙트럼을 구하였다 . 본 연구의 결과 nitromethane 상온에서 분자 간에 두 개의 수소결합을 이루며 이합체를 형성하는 것이 유리하고 , 이 이합체는 단량체보다 BLYP, B3LYP, MP2 level 계산에서 각각 약 15.2, 19.4, 32.6 kJ/mol 만큼 안정화됨을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제20권5호
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• pp.559-566
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• 1999

Gas-phase alkylations of delocalized ambident anions, Y---CH---X- where X, Y=CH2, O, or S, have been investigated theoretically at the MP2/6-31+G*//MP2/6-31+G* and QCISD/6-31+G*//MP2/6-31+G* lev-els. O-and S-alkylations (X=O and S) are more favored kinetically by ΔE^≠ = 4.6 and 9.8 kcal mol-1 than the respective C-alkylations even though they are thermodynamically less favored by 22.4 and 6.0 kcal mol-1 respectively. It was found that the transition structures for the C-alkylations are imbalanced due to the endoergic rehybridi-zation of the carbon center from sp2 to sp3 which leads to premature bond contraction of the C-Y bond and delayed bond stretching of the C-X bond. In the O-, or S-alkylation, such endoergic process is not required since the σ-lone pair on O or S is involved in the initial stage of alkylation. The imbalanced TSs for the C-alkylation are accompanied by higher intrinsic barriers and deformation energies.

• Bulletin of the Korean Chemical Society
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• 제31권12호
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• pp.3718-3722
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• 2010

Theoretical investigations are carried out on the title reaction by means of ab-initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at UB3LYP/6-311G(d,p) level. Single point energy calculations are performed at MP2 and MP4 levels of theory. Energetics are further refined by calculating the energy of the species with a modified Gaussian-2 method, G2M(CC,MP2). The rate constant of the reaction is calculated using Canonical Transition State Theory (CTST) utilizing the ab-initio data obtained during the present study and is found to be $5.47{\times}10^{-12}\;cm^3\;molecule^{-1}s^{-1}$ at 298 K and 1 atm.

• KSII Transactions on Internet and Information Systems (TIIS)
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• 제11권2호
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• pp.650-669
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• 2017

Coordinated multiple points transmission and reception (CoMP) technology is used to mitigate the inter-cell interference, and increase cell average user normalized throughput and cell edge user normalized throughput. There are two kinds of radio resource schedule strategies in LTE-A/5G CoMP system, and they are called centralized scheduling strategy and distributed scheduling strategy. The regional centralized scheduling cannot solve interference of inter-region, and the distributed scheduling leads to worse efficiency in the utilize of resources. In this paper, a novel distributed scheduling scheme named 9-Cell alternate authorization (9-CAA) is proposed. In our scheme, time-domain resources are divided orthogonally by coloring theory for inter-region cooperation in 9-Cell scenario [6]. Then, we provide a formula based on 0-1 integer programming to get chromatic number in 9-CAA. Moreover, a feasible optimal chromatic number search algorithm named CNS-9CAA is proposed. In addition, this scheme is expanded to 3-Cell scenario, and name it 3-Cell alternate authorization (3-CAA). At last, simulation results indicate that 9/3-CAA scheme exceed All CU CoMP, 9/3C CU CoMP and DLC resource scheduling scheme in cell average user normalized throughput. Especially, compared with the non-CoMP scheme as a benchmark, the 9-CAA and 3-CAA have improved the edge user normalized throughput by 17.2% and 13.0% respectively.