• Title/Summary/Keyword: HOMO

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Herbicidal Activities of Phenylvinylsulfone Derivatives (Phenylvinylsulfone 유도체의 제초활성)

  • Yu, Seong-Jae;Jeon, Dong-Ju;Kim, Dae-Whang;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.38 no.1
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    • pp.90-94
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    • 1995
  • Post emergence herbicidal activities$(pI_{50})$ of X-substituted phenylvinylsulfone derivatives(S) in-vivo against rice(Oryza sativa L.), Barnyard grass(Echinochloa crus-galli) and Pickerelweed(Monochoria vaginalis Presl) were measured by the pot test under paddy conditions. The (S) showed herbicidal symptom rapidly with lower activity(average $pI_{50}=2.0$) as proherbicide, which was excellent tolerance to rice. The structure activity relationships(SAR) were analyzed using such a physicochemical parameters as hydrophobic$({\pi})$ and molecular orbital(MO) quantity by the multiple regression technique, and discussed with quantum pharmacology. The herbicidal activities were related to the hydrophobic$({\pi})$ effect of X-substituent and orbital(HOMO & LUMO) energy. In case of Pickerelweed, the effect was rationalized by parabolic function of ${\pi}$ constant, where the optimal value of ${\pi}$ was 1.10. An increase in hydrophobicity and negative orbital energy by the electron attracting X-substituent may contribute to the herbicidal activity. Based on results proposed from SAR analysis, the mode of herbicidal action could be assumed.

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Synthesis and Evaluation of Antitumor Activity of 2- and 6-[(1,3- Benzothiazol-2-yl)aminomethyl]-5,8-dimethoxy-1,4-naphthoquinone Derivatives

  • Chung, Yong-Seog;Shin, Young-Kook;Zhan, Chang-Guo;Lee, Sung-Duck;Cho, Hoon
    • Archives of Pharmacal Research
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    • v.27 no.9
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    • pp.893-900
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    • 2004
  • 2- or 6-Substituted BZT-N derivatives were synthesized, and their cytotoxic activity against can-cer L1210 and SNU-1 cells was examined. The antitumor action was also assessed in mice bearing S-180 cells in peritoneal cavity. In a comparison, it was found that 6-substituted BZT-N derivatives exhibited higher potencies in both bioactivities than 2-substituted BZT-N derivatives against L1210 cells in in vitro and S-180 in vitro tests exception of compound 36. Interestingly, it was observed that 2-substituted compound 36, which has methyl group at RI position, exhib-ited a better antitumor activity than 6-substituted compounds against L1210 and SNU-1 in vitro. The EDso value of 2-substituted compound 36 against L1210 was found to be comparable to the EDso value of adriamycin and was even better against the solid cancer cell line SNU-1. It was also observed that 2-substituted compound 36 showed better antitumor activity in mice bearing S-180 cells in the peritoneal cavity. The T/C (%) value of 2-substituted compound 36 was simi-lar to that of adriamycin. Quantitative structure-activity relationship (QSAR) tests reveal that the experimental E $D_{50}$ values against SNU-1 closely correlate with both the calculated HOMO ener-gies ( $E_{HOMO}$) and the measured H-NMR chemical shift of 3-H ($\delta$$_{H}$). The results suggests that a compound having higher $E_{HOMO}$ and $\delta$$_{H}$ values usually should have a lower E $D_{50}$ (SNU-1) value.lue.lue.lue.

Long-Run Performance from Korean Equity Carve-Outs : Additional Evidence (분리공모를 통한 구조조정의 성과 : 추가분석)

  • Kim, Seok-Chin;Byun, Hyun-Soo
    • The Korean Journal of Financial Management
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    • v.20 no.1
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    • pp.331-339
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    • 2003
  • We investigate long-run relationships between industry relatedness, operating performance, and stock performance after equity carve-outs(ECO). For homo-industry ECOs, 12-month CAR of subsidiary firms is 26.52% and significantly positive at the 5% level and BHAR is 22.19%. For hetero-industry ECOs, subsidiary 12-month CAR and BHAR are 35.14% and 39.64%, respectively, which are significant at the 1% level. On the other hand, long-run performance of parent firms is insignificant for any sub-sample. Excess operating performance of subsidiaries is significantly positive at the first year and insignificant thereafter. The lower the offering ratio is and the better the operating performance is, the better the subsidiary stock performance is. Unlike IPOs and SEOs, shareholders of subsidiaries benefit from ECOs and parent stocks do not underperform. Hetero-industry ECOs improving corporate focus are more effective restructurings than homo-industry ECOs.

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A Study on the Filmic Properties of Polypropylenen by Modification of Hydrogenated Hydrocarbon Resin (수첨석유수지 개질에 의한 폴리프로필렌 필름의 특성 연구)

  • Chun, Bonggeun;Sung, Ickkyeung;Lee, Jungjoon
    • Journal of Adhesion and Interface
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    • v.14 no.4
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    • pp.192-196
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    • 2013
  • In this study, a series of bi-axially oriented films based on homo polypropylene (PP) and hydrocarbon resin (HCR) modified PP were prepared to investigate their mechanical properties, optical properties, permeability to gases and water vapors and shrinkage ratio. Hydrogenated dicyclopentadiene (DCPD) resin and hydrogenated C9 resin were used as HCR in this study. Bi-axially oriented polypropylene (BOPP) films made with PP/HCR blends showed better mechanical properties (higher Young's modulus), better optical properties (lower haze), lower permeability to gases and water vapors and increased shrinkage ratio than BOPP films made with homo-PP. Hydrogenated DCPD resin and hydrogenated C9 resin showed similar contribution to the improvement in mechanical properties and optical properties of BOPP films, but there are a differences in permeability to gases and water vapors and shrinkage ratio.

Synthesis and Photovoltaic Properties of Copolymer Containing Fused Donor and Difluoroquinoxaline Moieties

  • Song, Suhee;Choi, Hyo Il;Shin, In Soo;Hyun, Myung Ho;Suh, Hongsuk;Park, Seong Soo;Park, Sung Heum;Jin, Youngeup
    • Bulletin of the Korean Chemical Society
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    • v.35 no.10
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    • pp.2963-2968
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    • 2014
  • We report synthesis and photovoltaic properties of two new conjugated copolymers, PCPDTQxF and PDTSQxF, with 6,7-difluoro-2,3-dihexylquinoxaline unit prepared by Stille coupling reaction. The advantage of 6,7-difluoro-2,3-dihexylquinoxaline based copolymer are high PCEs due to lower HOMO energy level, long wavelength absorption and high hole mobility. The solid films of PCPDTQxF and PDTSQxF showed absorption bands with maximum peaks at about 623 and 493 nm and the absorption onsets at 711 and 635 nm, corresponding to band gaps of 1.74 and 1.95 eV, respectively. The oxidation onsets of the PCPDTQxF and PDTSQxF polymers were estimated to be 0.68 and 0.95 V, which correspond to HOMO energy levels of -5.48 and -5.75 eV, respectively. The PDTSQxF has lower HOMO energy level as compared to PCPDTQxF to lead higher $V_{OC}$ value. The device comprising PCPDTQxF:PCBM (1:2) dissolved to a concentration of 1 wt % in ODCB showed $V_{OC}$ value of 0.62 V, $J_{SC}$ value of $1.14mA/cm^2$, and FF of 0.35, which yielded PCE of 0.25%.

Frontier Orbitals of Fifteen C20H17(OH)3 Regioisomers: Hybrid DFT B3LYP Study

  • Lee, Seol;Lee, Ji Young;Lee, Kee Hag
    • Bulletin of the Korean Chemical Society
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    • v.34 no.8
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    • pp.2403-2407
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    • 2013
  • The hybrid density-functional (B3LYP/6-31G(d,p)) method was used to analyze the substitution effect on the $C_{20}H_{20}$ cage based on calculation of the frontier orbitals of fifteen $C_{20}H_{17}(OH)_3$ derivatives. All substitution products were geometrically optimized without constraints and confirmed by frequency analysis. The results suggest that the cis-1 cis-1 cis-2 regioisomer is the most stable isomer, which implies that hydrogen bonding exerts a stronger effect on the relative energies of the trihydroxide than long-range interactions. Thus, this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest. While the LUMO of each of the $C_{20}H_{17}(OH)_3$ regioisomers was equivalently delocalized over the void within the cage, the HOMO was limitedly delocalized on substituents and carbons in close proximity to the substituents. The characteristics of the HOMO of each of the regioisomers vary based on the substitution sites. This indicates that the 15 regioisomers of each $C_{20}H_{20}$ trisubstituted derivative might undergo an entirely different set of characteristic chemical reactions with electrophilic reagents. The results further suggest that the penta-substituted OH groups on the surface of the fullerene cage are more likely to be localized on a pentagon than to be homogeneously delocalized.

MO Studies on (4 + 2) Cycloadditions of Substituted-Arenediazocyanides and Nitrosobenzenes (치환체-Arendiazocyanide, Nitrosobenzene의 (4 + 2) 고리첨가 반응에 대한 분자궤도론적 연구)

  • Gu Cheun Chung;Seong Kyu Park;Il Doo Kim;Ikchoon Lee
    • Journal of the Korean Chemical Society
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    • v.28 no.5
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    • pp.284-292
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    • 1984
  • This paper aims to predict the substituent and Lewis acid catalysis effect or reactivity on the regioselectivity of (4+2) cycloaddition reaction of the substituted-E-arene-diazocyanides and nitrosobenzenes. Frontier orbital theory (FMO) has been applied to thermal and catalyzed Diels-Alder reaction by means of CNDO/2 and EHT-SPD methods. It has been found that: (1) The above reaction is positive rho(${\rho}$) values in Hammett equation, so it takes normal electron demand reaction, and four-frontier orbitals and Anh methods are identical with experimental major regioisomer.(2) When electron withdrawing radicals are substituted HOMO and LUMO energies of dienophiles are reduced, and the reactivity is increased. (3) The major regioisomer is predicted as B type, as the Lewis acid makes complexes of dienophile, and polaries LUMO coefficients of dienophile in an opposite way. (4) The linear correlation of Hammett is indicated in the graph of stabilized energies(${\Delta}$E) and sigma(${\sigma}$).

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Exploring Narrative Intelligence in AI: Implications for the Evolution of Homo narrans (인공지능의 서사 지능 탐구 : 새로운 서사 생태계와 호모 나랜스의 진화)

  • Hochang Kwon
    • Trans-
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    • v.16
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    • pp.107-133
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    • 2024
  • Narratives are fundamental to human cognition and social culture, serving as the primary means by which individuals and societies construct meaning, share experiences, and convey cultural and moral values. The field of artificial intelligence, which seeks to mimic human thought and behavior, has long studied story generation and story understanding, and today's Large Language Models are demonstrating remarkable narrative capabilities based on advances in natural language processing. This situation raises a variety of changes and new issues, but a comprehensive discussion of them is hard to find. This paper aims to provide a holistic view of the current state and future changes by exploring the intersections and interactions of human and AI narrative intelligence. This paper begins with a review of multidisciplinary research on the intrinsic relationship between humans and narrative, represented by the term Homo narrans, and then provide a historical overview of how narrative has been studied in the field of AI. This paper then explore the possibilities and limitations of narrative intelligence as revealed by today's Large Language Models, and present three philosophical challenges for understanding the implications of AI with narrative intelligence.

Expression of Major Histocompatibility Complex during Neuronal Differentiation of Somatic Cell Nuclear Transfer-Human Embryonic Stem Cells

  • Jin Saem Lee;Jeoung Eun Lee;Shin-Hye Yu;Taehoon Chun;Mi-Yoon Chang;Dong Ryul Lee;Chang-Hwan Park
    • International Journal of Stem Cells
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    • v.17 no.1
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    • pp.59-69
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    • 2024
  • Human pluripotent stem cells (hPSCs) such as human embryonic stem cells (hESCs), induced pluripotent stem cells, and somatic cell nuclear transfer (SCNT)-hESCs can permanently self-renew while maintaining their capacity to differentiate into any type of somatic cells, thereby serving as an important cell source for cell therapy. However, there are persistent challenges in the application of hPSCs in clinical trials, where one of the most significant is graft rejection by the patient immune system in response to human leukocyte antigen (HLA) mismatch when transplants are obtained from an allogeneic (non-self) cell source. Homozygous SCNT-hESCs (homo-SCNT-hESCs) were used to simplify the clinical application and to reduce HLA mismatch. Here, we present a xeno-free protocol that confirms the efficient generation of neural precursor cells in hPSCs and also the differentiation of dopaminergic neurons. Additionally, there was no difference when comparing the HLA expression patterns of hESC, homo-SCNT-hESCs and hetero-SCNT-hESCs. We propose that there are no differences in the differentiation capacity and HLA expression among hPSCs that can be cultured in vitro. Thus, it is expected that homo-SCNT-hESCs will possess a wider range of applications when transplanted with neural precursor cells in the context of clinical trials.

Influence of substituted phenylcarbamoyl group on the fungicidal activites of a new 5,6-dihydro-2-trifluoromethyl-1,4-oxathiincarboxanilide derivatives (새로운 5,6-dihydro-2-trifluoromethyl-1,4-oxathiincarboxanilide 유도체의 항균활성에 미치는 치환-phenylcarbamoyl group의 영향)

  • Sung, Nack-Do;Yu, Seong-Jae;Nam, Kee-Dal;Chang, Kee-Hyuk;Hahn, Hoh-Gyu
    • The Korean Journal of Pesticide Science
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    • v.2 no.3
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    • pp.64-69
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    • 1998
  • New thirty derivatives of 5,6-dihydro-2-trifluoromethyl-1,4-oxathiin carboxanilide as substrate(S) were synthesized and their fungicidal activities in vivo against rice sheath blight(Rhizoctonia solani) and wheat leaf rust(Puccinia recondita) were examined. The structure activity relationships(SAR) between the activities($pI_{50}$) and a physicochemical parameters of substituents(X) at the phenylcarbamoyl group were analyzed using the adaptive regression analysis method. The 3-methoxy, 11, 3-isopropyloxy, 13 and 3-isopropyl substituent, 25 as X on the phenylcarbamoyl group exhibited the most highest fungicidal activity against the two fungi. The fungicidal potency of the (S) against Puccinia recondita was higher than Rhizoctonia solani. In case of Rhizoctonia solani, the molecular hydrophobicity(${\pi}>0$) and resonance effect(R<0) by meta-alkyl substitutents with electron donating were important factors in determining fungicidal activity. And the HOMO energy(HOMO>0), ABSQ, sum of absolute values of the atomic charges on each atom and specific polarizability(Sp.Pol<0) of (S) were significantly influential towards fungicidal activity against Puccinia recondita.. The interaction between (S) and receptor agonist from the based on SAR studies proceeds through charge-control reaction, and conditions to show higher activity has been also discussed.

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