• Journal of Astronomy and Space Sciences
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• 제35권1호
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• pp.1-6
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• 2018

The reanalysis of the previously published abundance pattern of mild barium star HD202109 (${\zeta}$ Cyg) and the chemical compositions of 129 thin disk barium stars facilitated the search for possible correlations of different stellar parameters with second ionization potentials of chemical elements. Results show that three valuable correlations exist in the atmospheres of barium stars. The first is the relationship between relative abundances and second ionization potentials. The second is the age dependence of mean correlation coefficients of relative abundances vs. second ionization potentials, and the third one is the changes in correlation coefficients of relative abundances vs. second ionization potentials as a function of stellar spatial velocities and overabundances of s-process elements. These findings demonstrate the possibility of hydrogen and helium accretion from the interstellar medium on the atmospheres of barium stars.

• Journal of Microbiology and Biotechnology
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• 제24권1호
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• pp.13-18
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• 2014

Bacillus subtilis JW-1 was isolated from rhizosphere soil as a potential biocontrol agent of bacterial wilt caused by Ralstonia solanacearum. Seed treatment followed by a soil drench application with this strain resulted in >80% reduction in bacterial wilt disease compared with that in the untreated control under greenhouse conditions. The antibacterial compound produced by strain JW-1 was purified by bioactivity-guided fractionation. Based on mass spectroscopy and nuclear magnetic resonance spectral data ($^1H$, $^{13}C$, $^1H-^1H$ correlation spectroscopies, rotating frame nuclear Overhauser effect spectroscopy, and heteronuclear multiple-bond correlation spectroscopy), the structure of this compound was elucidated as a cyclic lipopeptide composed of a heptapeptide (Gln-Leu-Leu-Val-Asp-Leu-Leu) bonded to a ${\beta}$-hydroxy-iso-hexadecanoic acid arranged in a lactone ring system.

• Bulletin of the Korean Chemical Society
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• 제30권2호
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• pp.378-382
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• 2009

Rates of solvolyses of benzhydryl chloride ($Ph_2$CHCl, 1) and benzhydryl bromide ($Ph_2$CHBr, 2) in ethanol, methanol, and aqueous binary mixtures incorporating ethanol, methanol, 2,2,2-trifluoroethanol (TFE) and acetone are reported. Solvolyses were also carried out in TFE-ethanol mixtures. Application of the extended Grunwald-Winstein equation led to l value of 1.19 (1), 1.29 (2) and m value of 1.00 (1), 0.77 (2), correlation coefficient of 0.965 (1) and 0.970 (2). Sensitivities (l = 1.19 (1), 1.29 (2) and m = 1.00 (1), 0.77 (2)) were similar to those obtained for several previously studied solvolyses, in which an $S_N$2 pathway is proposed for the solvolyses of benzhydryl halides ($Ph_2$CHX, X = Cl or Br).

• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1807-1811
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• 2004

Supercritical fluid chromatography (SFC) was considered for separating racemic ibuprofen. The chromatographic column (3.9 ${\times}$ 150 mm) was packed with Kromasil$^{\circledR}$ CHI-TBB, and the mobile phase was supercritical carbon dioxide with modifier of IPA. The experimental variables were the content of IPA, and temperature and pressure of supercritical mobile phase. To determine the separation condition, the empirical equation of retention factor and resolution was proposed. In the case of retention factor, the empirical equation was in the form, $k\;=\;a{\rho}\;+b/F\;+\;c\;({\rho}/F)\;+\;d$. The empirical equation for resolution was proposed as a linear form, $R\;=\;a{\rho}\;+\;bF\;+\;c$.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2276-2280
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• 2013

The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.

• 대한화학회지
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• 제21권3호
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• pp.155-160
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• 1977

경쟁 1,2-와 1,4-고리화첨가반응에 대한 frontier 분자궤도와 전전자에너지의 상관도를 작도하고 이 상관도에 의해서 반응기구를 설명할 수 있었다. 고찰해서 유도된 중요 결론은 다음과 같다. 1) HO와 LU사이에 교차가 일어나지 않았다. 그러므로 반응은 열반응이다. 2) diradical을 경유하는 이단계기구가 일단계기구 보다 에너지장벽으로 미루어 보아 유리하다. 3) [2+2]와 [2+4] 고리화첨가물의 생성물분포를 예측할 수 있다.

• Bulletin of the Korean Chemical Society
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• 제3권1호
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• pp.13-18
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• 1982

The new substituent constants $({\sigma}^{\ast})$ are calculated from the acidity constants $(pK^{\ast})$ of phenol derivatives in the excited state ($^1L_b$). These substituent constant are applied to the Hammett equations and found good correlation with $pK^{\ast}$ of 2,6-di-tert-butyl phenol, benzamide, nitroaniline, thiophenol, azobenzene, and benzoic acid derivatives. The correlation was much better than that of ground state substituent constants such as ${\sigma},\;{\sigma}^+$, and ${\sigma}^-$. From these results, the new substituent constants $({\sigma}^{\ast})$are proposed to be used for the linear free energy relationship in the $^1({\pi},{\pi}^{\ast})$ excited states of phenyl compounds.

• Bulletin of the Korean Chemical Society
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• 제8권2호
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• pp.122-126
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• 1987

Oribtal energies for AuH and AgH are calculated by an all-electron relativistic self-consistent-field method using Slater type basis functions. Major relativistic effects for AgH are spin-orbit splittings and those for AuH are large shifts in orbital energies in addition to spin-orbit splittings. Relativistic effects on orbital energies in AgH and AuH imply that changes in correlation energies for relativistic calculations of AuH will be significantly larger than those of AgH, providing partial explanation for the large discrepencies in equilibrium bond length and the dissociation energy between experiments and theoretical estimates for AuH. Large relativistic effects on orbital energies indicate that relativistic contributions should be included for the correct interpretation of ionization potentials for these molecules. Relativistic effects are also evident in dipole moments for these molecules.

• Bulletin of the Korean Chemical Society
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• 제9권3호
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• pp.126-129
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• 1988

Lithium bonded complexes with $H_2O$ molecule were investigated theoretically by varying the substituent of lithium compound as follows; LiH, LiLi, $LiCH_3,\;LiNH_2$, LiOH, LiF, and LiCl. Some hydrogen bonded complexes with $H_2O$ molecule were also investigated to be compared with lithium bonded analogues. Electron correlation effect on the structures and energies of lithium bond was also investigated through MP2 and MP4 corrections. Unlike hydrogen bond with $H_2O$ molecule, lithium bonded complexes with $H_2O$ molecule were found to be interacting linearly with $H_2O$ molecule. Electron correlation effect was very small for lithium bonded complexes. The lithium bond energies were found to be less affected by the choice of substituent of lithium compound.

• Bulletin of the Korean Chemical Society
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• 제18권11호
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• pp.1179-1182
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• 1997

The rates for the reaction of (Z)-phenacyl (X)-benzenesulfonates with (Y)-pyridines in acetone were measured by an electrical conductivity method at 1-2000 bars and 45 ℃. The magnitudes of the Hammett reaction constants, ρX, ρY and ρZ, represent the degree of Nu-C bond formation and that of C-L bond breaking. The magnitude of correlation interaction term ρij can be used to determine the structure of the transition state (TS) for the SN reaction. As the pressure is increased, the Hammett reaction constants, ρX, |ρY| and ρZ are increased, but correlation interaction coefficient, |ρXZ| and ρYZ, are decreased. The results indicate that the reaction of (Z)-phenacyl (X)-benzenesulfonates with (Y)-pyridines probably moves from an associative SN2 to late-type SN2 mechanism by increasing pressure.