• Bulletin of the Korean Chemical Society
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• v.32 no.1
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• pp.277-280
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• 2011

We studied the relative stability and atomic structure of five $C_{20}^{2+}$ isomers obtained by two-electron ionization of a $C_{20}$ cage (the smallest fullerene). All the isomers are bond-stretch isomers, i.e., they differ in bond length. In particular, in one of the isomers with Ih symmetry, all the bond lengths are equal. Full geometry optimizations of the dipositive ion $C_{20}^{2+}$ were performed using the hybrid density functional (B3LYP/6-31G(d)) methods. All isomers were found to be true minima by frequency analysis at the level of B3LYP/6-31G(d) under the reinforced tight convergence criterion and a pruned (99,590) grid. The zero-point correction energy for the cage bond-stretch isomers was in the increasing order $D_{2h}<C_{2h}<C_2<T_h<I_h$ of $C_{20}^{2+}$. The energy difference among the isomers of cage dipositive ions was less than that among neutral cage isomers. Our results suggest that these isomers show bond-stretch isomerism and that they have an identical spin state and an identical potential energy curve. Although the predominant electronic configurations of the isomers are similar, the frontier orbital characteristics are different, implying that we could anticipate an entirely different set of characteristic chemical reactions for each type of HOMO and LUMO.

• The Journal of the Convergence on Culture Technology
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• v.7 no.2
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• pp.389-394
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• 2021

In this work, we study the properties of molecular structure and boundary orbital functions of the DPHMP-AlH and propiophenone and butyrophenone, which are forms of alkoxy-amine-aluminum derivatives. Furthermore, we investigate the effect on the selective reduction of the final products (R), (S)-phenylpropanol and (R), (S)-phenylbutanol by calculating the stereoscopic and thermodynamic parameters of the transition state. Considering the three-dimensional molecular structural stability, the transition status of (S) types DPHMP-AlH and alkylphenone was found to be more stable, resulting in the selective reductions of DPHM-AlH and alkylphenone from this result: (S)-(1)-phenylpropanol and (S)-(1)-phenylbutanol was confirmed that the formation was advantageous.

• Korean Journal of Agricultural Science
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• v.10 no.2
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• pp.354-364
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• 1983

Confonmation of (Z)-cinnamonitrile have been studied by molecular orbital theoretically using extended Huckel theory(EHT) and CNDO/2 molecular orbital calculation methods. The results indicate that the stability of conformation is(Z)-gauch>(Z)-planar. The rate constants for alkalie hydrolysis of cinnamonitrile at pH 7.0-14.0 range have been determined by ultra-violet spectrophotometry in 50% methanol at $25^{\circ}C$ and the following rate equation which can be applied over wide pH range was obtained; $${\therefore}k=({\frac{1.41{\times}10^{-14}+1.21{\times}10^7/[H_3O^+]}{2.65{\times}10^{-7}+1.64/[H_3O^+]})+9.14{\times}10^9/[H_3O^+]$$ The rate equation reveals that, at pH 7.0-10.0, the reaction is initiated by the addition of water molecule to unsaturated cabon-carhon double bond of cinnamonitrile and ${\alpha}C-{\beta}C$ bond scission follow subsequently in neutral and alkalie media. At pH 12.0-14.0, in strong alkalie solution, that so-called Michael type nucleophilic addition that the over-all rate constants is only dependent upon the concentration of hydroxide ion occurs competitively and are very complicated. Hence, the reaction mechanism of alkalie hydrolysis of cinnamonitrile which did not carefully before can be fully explained.

• Journal of Space Technology and Applications
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• v.1 no.1
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• pp.121-130
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• 2021

Since the 1960s, the United States has developed and implemented policies to encourage commercial space launches. Specifically, national policies have been implementing to expand the role of commercial space actors, which required establishing a process for private space launches. In the early days of the space age, private launches accounted for a small portion of the total launch rate, but, since the 1990s, the proportion has exploded, with private space companies presenting large projects one after another, accounting for more than 50% of the total launch rate. This diversification of space actors and the increase in orbital space objects have led to changes in the perspectives of existing space environmental management processes. During and after the Cold War, when the space age began, civilian actors' actions were limited, and policies limited their actions, too. So they had little impact on government space activities. However, space technology's entry barrier has lowered since, and policies to facilitate commercial space launches have been implemented for a long, and the accumulated amount of space waste over the past 60 years is also threatening the safety, stability, and sustainability of space use. This paper examined how the United States, the most active country in commercial space launches, has managed commercial space launches. The United States has a Space Traffic Management (STM), distributed to departments such as the Department of Defense, Department of Commerce, Department of Transport, NASA, etc. A review of changes in U.S STM management policy could also provide implications for us to manage commercial space launches in Korea.

• Journal of the Korean Orthopaedic Association
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• v.55 no.5
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• pp.405-410
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• 2020

Purpose: Pedicle screw insertion has been traditionally used as a surgical treatment for degenerative lumbar spine disease. As an alternative, the cortical-bone trajectory screw allows less invasive posterior lumbar fixation and excellent mechanical stability, as reported in several biomechanical studies. This study evaluated the clinical and radiological results of a case of early failure of cortical-bone screw fixation in posterior fixation and union after posterior decompression. Materials and Methods: This study examined 311 patients who underwent surgical treatment from 2013 to 2018 using cortical orbital screws as an alternative to traditional pedicle screw fixation for degenerative spinal stenosis and anterior spine dislocation of the lumbar spine. Early fixation failure after surgery was defined as fixation failure, such as loosening, pull-out, and breakage of the screw on computed tomography (CT) and radiographs at a follow-up of six months. Results: Early fixation failure occurred in 46 out of 311 cases (14.8%), screw loosening in 46 cases (14.8%), pull-out in 12 cases (3.9%), and breakage in four cases (1.3%). An analysis of the site where the fixation failure occurred revealed the following, L1 in seven cases (15.2%), L2 in three cases (6.5%), L3 in four cases (8.7%), L4 in four cases (8.7%), L5 in four cases (8.7%), and S1 in 24 cases (52.2%). Among the distal cortical bone screws, fixation failures such as loosening, pull-out, and breakage occurred mainly in the S1 screws. Conclusion: Cortical-bone trajectory screw fixation may be an alternative with comparable clinical outcomes or fewer complications compared to conventional pedicle screw fixation. On the other hand, in case with osteoporosis and no anterior support structure particularly at L5-S1 fusion sites were observed to have result of premature fixation failures such as relaxation, pull-out, and breakage.