• Bulletin of the Korean Chemical Society
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• v.7 no.6
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• pp.433-438
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• 1986

Two new types of NMR shift reagents, one giving dipolar-only and the other giving contact-only shifts, can be prepared simply by mixing two appropriate $Ln(fod)_3$(Ln = Pr, Nd, Eu, and Yb) reagents in certain ratios. The $^1H$ and $^{13}C$ NMR spectra of pyridine-type substrates, quinoline and isoquinoline, whose paramagnetic shifts are normally a composite of contact and dipolar contributions with single lanthanide shift reagents, show the feasibility of this approach.

• Bulletin of the Korean Chemical Society
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• v.23 no.12
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• pp.1729-1732
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• 2002

The LB71350,(3S, 4R)-Epoxy-(5S)-[[N-(1-methylethoxy)carbonyl]-3-(methylsulfonyl)-L-valinyl]amino]-N-[2-methyl-(1R)-[(phenyl)carbonylpropyl-6-phenylhexanamide, is a novel HIV protease inhibitor. Its equilibrium solubility at room temperature was less than $40{\mu}g/mL.$ It was speculated that the low aqueous solubility might be due to the high crystalline lattice energy resulting from intermolecular hydrogen bonds. The present study was carried out to learn the solid-state characteristics of LB71350 using analytical methods such as NMR, FT-IR and XRD. $^{13}C$ Solid-state NMR, solution NMR, and FT-IR spectra of the various solid forms of LB71350 were used to identify the conformation and structure of the solid forms. The chemical shifts of $^{13}C$ solid-state NMR spectra suggest that the crystalline form might have 3 intermolecular hydrogen bondings between monomers.

• Bulletin of the Korean Chemical Society
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• v.27 no.8
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• pp.1121-1126
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• 2006

Methanol oxidation effect on carbon supported Pt was investigated as a function of Pt content in a sample which is closely correlated with Pt particle sizes. After prolonged methanol oxidation the Pt particle size did not change within the experimental error ranges. The $^{13}C$ chemical shift and linewidth of CO adsorbed on Pt show non-linear behavior simply due to the Pt particle size difference. The Pt size variation difference between this work and the previous reports of the particle growths is explained by the experimental temperature difference.

• Bulletin of the Korean Chemical Society
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• v.32 no.10
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• pp.3618-3623
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• 2011

This paper presents a stable isotope chemistry of bone collagen and carbonate. Bone carbonate has the potential to provide additional isotopic information. However, it remains controversial as to whether archaeological bone carbonate retains its original biogenic signature. I used a novel application of bone density fractionation and checked the integrity of ${\delta}^{13}C_{apa}$ values using radiocarbon dating. Diagenesis in archaeological bone carbonate still remains to be resolved in extracting biogenic information. The combined use of bone density fractionation and differential dissolution method shows a large shift in the ${\delta}^{13}C_{apa}$ values. Although ${\delta}^{13}C_{apa}$ values are improved in lighter density fractions, a large percentage of contamination in bone carbonate was reported via $^{14}C$ dating compared to that noted with bone collagen.

• Bulletin of the Korean Chemical Society
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• v.30 no.10
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• pp.2351-2354
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• 2009

A series of N-arylsuccinanilic acids, N-arylsuccinimides, N-arylmaleanilic acids, and N-arylmaleimides was prepared and their NMR spectra were examined by correlating the $^1H\;and\;^{13}C$ chemical shift values with the corresponding Hammett $\sigma$ values. The carbonyl carbons of the amides show a normal correlation with $\sigma$ but those of the imides show an inverse correlation.

• Bulletin of the Korean Chemical Society
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• v.27 no.1
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• pp.39-43
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• 2006

The relaxed torsional potential of a liquid crystalline polymer containing an ester functional group in a mesogenic unit (hereafter 12-4 oligomer) has been calculated with the ab initio self-consistent-field using 6-31G$^*$ basis set. GIAO^{13}C NMR chemical shifts also have been calculated at the B3LYP/6-31G$^*$ level of theory for each conformational structure obtained from torsional potential calculation. The results show that the phenyl ring-ester linkages are coplanar with the dihedral angle of about 0$^{\circ}$ and the ring-ring linkages in the biphenyl groups are tilted with the dihedral angle of around 43-44$^{\circ}$ in the lowest energy conformer. The biphenyl ring has a comparatively lower energy barrier of internal rotation potential in the ring-ring than that of phenyl ring-ester. The ^{13}C chemical shifts of carbonyl carbons were found to move to upfield due to $\pi$ -conjugation with phenyl ring and slightly affected about 0.5 ppm by dihedral angle of the ring-ring linkage.

• Bulletin of the Korean Chemical Society
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• v.13 no.5
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• pp.565-570
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• 1992

The 1,5-sigmatropic rearrangements involving group (X) migration in ${\omega}$(X)-substituted 1,3-pentadiene, $C^1H_2=C^2H-C^3H=C^4H-C^5H_2-X$, where X = H, $CH_3$, $BH_2$, $NH_2$, OH or F, are investigated MO theoretically using the AM1 method. For the migrating groups without lone pair electrons, X = H, $CH_3$, or $BH_2$, the suprafacial pathway is favored, whereas for the migrating groups with lone pair electrons participating in the TS, $X=NH_2$, OH, or F, the antarafacial pathway is favored electronically. However excessive steric inhibition in the antarafacial TS for $X=NH_2$ leads to subjacent orbital controlled suprafacial process. The antarafacial shift of F is relatively disfavored compared to that of OH due to smaller orbital overlap and larger interfrontier energy gap in the TS.

• Journal of the Korean Chemical Society
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• v.31 no.2
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• pp.190-196
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• 1987

The structure of 9-barbaralyl cation was examined by Hammett-Brown plot using $^{13}C$ NMR chemical shifts. 9-Aryltricylclo$[3.3.1.0^{2,8}]$]nonan-9-yl cation (5) and 9-aryltricyclo-$[3.3.1.0^{2,8}]$nona-3,6-dien-9-yl cation (6) were prepared from the corresponding carbinols in $FSO_3H-SO_2ClF$ solution at -$120^{\circ}C$, and their chemical shifts of cation centers were measured. The slopes, ${\rho}^{C+}$ values, of the Hammett-Brown plot of (5) and (6) were -5.01 and -7.52, respectively. From these values themselves, it seemed that the double bonds participated in the delocalization of the positive charge. However, comparing ${\rho}^{C+}$ value and ${\rho}^{C_a^+}$ value in 9-barbaralyl cation (6) and those in 8,9-dehydroadamantyl cation (7), we concluded that 9-barbaralyl should be represented by the structure 4 shown in Scheme I.

• Journal of Sericultural and Entomological Science
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• v.39 no.2
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• pp.169-173
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• 1997

The behavior of tyrosine(Tyr.) residue of Bombyx mori silk fiber from yellow fluorescent cocoon has been examined for the dependence of pH in aqueous silk solution under the presence of orange II salt. Through the peak separation of angular dependence of spectral pattern of 15N-Tyr. and [1-13C]-Tyr. between the fiber axis and the molecular bond direction, N-H bond in fiber as well as the orientation distribution around the fiber axis were analyzed. Also, and sericin component was obtained from these angular dependence of oriented spectral pattern. The pH dependence of the 13C NMR chemical shift of B. mori silk fibroin was examined in aqueous solution in the presince of orange II are broad at pH$\geq$7.0. However, these become sharper at pH$\geq$8.0 and remain sharp at higher pH. In these higher pH range, a chemical shift change occurs due to the deprotonation of the Tyr. side group of fibroin. At higher pH. such a hydrophobic cluster is destroyed because of the electrostatic interaction according to the deprotonation of the Tyr-OH group.

• Journal of the Korean Chemical Society
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• v.50 no.3
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• pp.183-189
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• 2006

A series of substituted styryl 4-methoxy-1-naphthyl ketones [(2E)-1-(4-methoxy-1-naphthyl)-3-phenyl-2-propen-1-ones] were synthesized using facile method of microwave assisted condensation reaction. The yield of chalcones is more than 90%. They are characterized by their physical constants, micro analysis, infrared (KBr, 4000-400 cm？1) and NMR both 1H and 13C spectral data. From infrared spectra, the s-cis and s-trans stretching vibrations of carbonyl group, from NMR spectra the ethylenic proton and carbon chemical shifts (ppm) are assigned. These spectral data are correlated with various Hammett substituent constants. From the results of statistical analysis the effect of substituents on CO, ？ and ？ proton and carbons are explained.