• 대한수학회보
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• 제59권5호
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• pp.1237-1246
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• 2022

In this paper, we introduce the concept of N-pure ideal as a generalization of pure ideal. Using this concept, a new and interesting type of rings is presented, we call it a mid ring. Also, we provide new characterizations for von Neumann regular and zero-dimensional rings. Moreover, some results about mp-ring are given. Finally, a characterization for mid rings is provided. Then it is shown that the class of mid rings is strictly between the class of reduced mp-rings (p.f. rings) and the class of mp-rings.

• Bulletin of the Korean Chemical Society
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• 제32권12호
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• pp.4199-4204
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• 2011

Using models simulating the environment of two distinct adsorption sites of $H_2$ in metal-organic framework-5 (MOF-5), binding energies of $H_2$ to MOF-5 were evaluated at the MP2 and CCSD(T) level. For organic linker section modeled as dilithium 1,4-benzenedicarboxylate ($C_6H_4(COO)_2Li_2$), the MP2 and CCSD(T) basis set limit binding energies are estimated to be 5.1 and 4.4 kJ/mol, respectively. For metal oxide cluster section modeled as $Zn_4O(CO_2H)_6$, while the MP2 basis set limit binding energy estimate amounts to 5.4 kJ/mol, CCSD(T) correction to the MP2 results is shown to be insignificant with basis sets of small size. Substitution of benzene ring with pyrazine ring in the model for the organic linker section in MOF-5 is shown to decrease the $H_2$ binding energy noticeably at both the MP2 and CCSD(T) level, in contrast to the previous study based on DFT calculation results which manifested substantial increase of $H_2$ binding energies upon substitution of benzene ring with pyrazine ring in the similar model.

• Bulletin of the Korean Chemical Society
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• 제15권8호
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• pp.658-662
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• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.

• 대한화학회지
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• 제67권6호
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• pp.407-414
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• 2023

The present study uses quasi-classical trajectory procedures to examine the vibrational relaxation and dissociation of the methyl and ring C-H bonds in excited methylpyrazine (MP) during collision with either N₂ or O₂. The energy-loss (-ΔE) of the excited MP is calculated as the total vibrational energy (E_T) of MP is increased in the range of 5,000 to 40,000cm^-1. The results indicate that the collision-induced vibrational relaxation of MP is not large, increasing gradually with increasing E_T between 5,000 and 30,000 cm^-1, but then decreasing with the further increase in E_T. In both N₂ and O₂ collisions, the vibrational relaxation of MP occurs mainly via the vibration-to-translation (V→T) and vibration-to-vibration (V→V) energy transfer pathways, while the vibration-to-rotation (V→R) energy transfer pathway is negligible. In both collision systems, the V→T transfer shows a similar pattern and amount of energy loss in the ET range of 5,000 to 40,000cm^-1, whereas the pattern and amount of energy transfer via the V→V pathway differs significantly between two collision systems. The collision-induced dissociation of the C-H_methyl or C-H_ring bond occurs when highly excited MP (65,000-72,000 cm^-1) interacts with the ground-state N₂ or O₂. Here, the dissociation probability is low (10^-4-10^-1), but increases exponentially with increasing vibrational excitation. This can be interpreted as the intermolecular interaction below E_T = 71,000 cm^-1. By contrast, the bond dissociation above E_T = 71,000 cm^-1 is due to the intramolecular energy flow between the excited C-H bonds. The probability of C-H_methyl dissociation is higher than that of C-H_ring dissociation.

• Archives of Pharmacal Research
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• 제8권4호
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• pp.221-227
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• 1985

Acetyl-11-ketopomolic acid methyl ester (VI), mp 276-$278^{\circ}$ was synthesized from pomolic acid (III). The mild alkaline treatment of VI induced the opening of ring E on carbone skeleton to yield VII, and then VII was deacetylated to give VIII, mp 82-$84^{\circ}$ Compound VIII was established as 11, 19-diketo-18, 19-secoursolic acid methylester. The E-ring opening was believed to be due to regrograde aidol condensation.

• Bulletin of the Korean Chemical Society
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• 제21권3호
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• pp.300-304
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• 2000

The B3LYP method based on the density functional theory(DFT) is shown to be much better than the ab initio MP2 method for structural determination of diphosphadithiatetrazocine systems having transannular S--S bonding. The presence of bonding between the two sulfur atoms across the cyclic ring is theoretically confirmed in the case of the neutral diphosphadithiatetrazocine. The S--S dobding disappears in the ionized species. The planarity of the dicationic heterocyclic ring system turns out to be closely associated with the $\pi-electron$ delocalization over the entire ring as well as the N-S-N bonds, which become stiffened upon ionizaiton. In the case of dianionic species, the chair-boat and chair conformers are nearly degenerate and far more stable than the crown conformer.

• 한국응용과학기술학회지
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• 제39권4호
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• pp.535-541
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• 2022

The radical reaction position was calculated by varying the calculation level for ACEL and ANT, which are detected with the highest frequency and concentration in PAHs pollution sites. The results of each calculation level were compared and evaluated with the existing literature. HF, B3LYP, B3LYP-D, and MP2 were used as the method for each level used for calculation. Except for HF, the MK charge by B3LYP, B3LYP-D, and MP2 was consistent with the experimental results. It was found that the dispersion effect was negligible in the calculation of ACEL and ANT because the calculation results by the B3LYP and B3LYP-D methods were the same. In particular, it was found that the MK charge calculation result by MP2 agrees well with the product/PAH ratio obtained as a result of the experiment. Considering the calculation cost, it would be preferable to use B3LYP to predict the radical reaction site of ACEL and ANT. However, considering the product/PAH ratio, it takes more time to calculate, but it is judged that it is better to use the MP2.

• 한국우주과학회:학술대회논문집(한국우주과학회보)
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• 한국우주과학회 2004년도 한국우주과학회보 제13권1호
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• pp.39-39
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• 2004

It has been known that ring current particles can be lost through dayside MP(magnetopause). However, details of the loss mechanism of this process has not received much attention. In this study, we show that the solar wind dynamic pressure P$\sub$D/ can play a significant role in the dayside loss. In order to show that, we have first conducted superposed epoch analysis using 95 geomagnetic storm events selected from the period 1997 to 2002. (omitted)

• Bulletin of the Korean Chemical Society
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• 제15권11호
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• pp.996-1000
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• 1994

Ab initio calculations with various basis sets have been carried out to investigate the geometries and ring inversion barrier of $R_2TiC_3H_6\;and\;R_2TiS_3$, R=Cp and Cl. Optimized geometries of $R_2TiC_3H_6$ showed the four membered ring was planar on Cs symmetry. However, $R_2TiS_3$ complexes were optimized to be stable in the puckered form. The smallest Basis III with STO-3G on Cp ligands gave reasonable results for the calculations of metallocene. The energy barrier for the ring inversion of metallacyclosulfanes, $Cp_2TiS_3$ was computed to be 8.72 kcal/mol at MP2 level. For the Cl system, we reproduced the molecular structure and ring inversion energy with Basis V.

• 감성과학
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• 제10권3호
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• pp.331-342
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• 2007

본 연구에서는 MP3스마트웨어 상용화를 위한 디자인 프로토타입을 개발하였다. 본 연구에서 개발한 MP3 스마트웨어는 MP3 플레이어, 리모컨 모듈, 이어폰이 하나의 키트(One-kit) 형태로 되어 있으며 조립과 분리가 용이하다. 개발된 의류는 재킷타입의 MP3-YSJ(Yonsei Smart Jacket)와 사파리타입의 MP3-YSS(Yonsei Smart Safari)의 2종류의 MP3스마트웨어 였다. 2종류의 스마트웨어를 대상으로 한 두 차례의 사용성 평가가 각각 모듈별 평가와 항목별 평가로 진행되었다. 모듈별 평가는 외관, 소재, 음악컨트롤러, 이어폰/스피커, 커넥터였고 항목별 평가는 사회적 수용성,착용감,유용성,관리용이성,안전성을 평가하였다. MP3-YSJ 1.0과 MP3-YSS 1.0을 대상으로 한 1차 사용성 평가에서는 모듈별 평가는 전체적으로 긍정적인 결과를 보여주었다. 또한 항목별 평가에서는 MP3-YSJ 1.0와 MP3-YSS 1.0모두 다른 항목에 비해 사회적 수용성이 약간 낮게 평가되었고, 커넥터의 관리 용이성과 음악컨트롤러의 사회적 수용성이 낮게 나타났다. 2차 사용성 평가는 1차 사용성 평가 결과를 반영하여 개발된 제품을 대상으로 실시하였다. MP3-YSS 2.0은 음악 컨트롤러의 사회적 수용성과 관리용이성, 커넥터의 관리용이성이 개선이 필요한 항목으로 밝혀졌고, MP3-YSS 2.0의 경우에는 음악컨트롤러로의 사회적 수용성, 커넥터의 사회적 수용성, 소재의 관리용이성이 개선이 필요한 항목으로 나타났다. 특히 사용자는 키패드의 배치 때문에 사회적 수용성 측면에서 불편을 느꼈다. 음악컨트롤러의 사회적 수용성 문제를 보완하기 위해서는 음악컨트롤러의 키패드 인터페이스에 대해 보다 구체적인 연구가 필요하다.