• Journal of the Korean Chemical Society
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• v.26 no.5
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• pp.291-295
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• 1982

$^{13}C$resonances of carbonyl and various alkyl groups in amides are found to shift down-field on the interaction with lithium salts and it is shown that lithium ion binds directly to the carbonyl group in amides. The magnitudes of the $^{13}C$ chemical shifts of various amides depend not only on the size of alkyl groups in amides but also on the interaction with anion. The change of $^{13}C$chemical shift of amide in LiCl is smaller than that in$LiClO_4$ due to the difference of the charge density of the anion.

• Journal of the Korean Chemical Society
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• v.33 no.5
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• pp.538-544
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• 1989

The increase of B-type hydrogen bonding character between the hydrogen atom($H{\gamma}$) of methylene group in 1-(phenoxymethyl)benzotriazole (1) and 1-(thiophenoxymetyl)benzotriazole (2) derivatives, and solvents was caused by some factors such as;electron withdrawing strength (${\rho} > 0$) of X-substituent; local diamagnetic effect by Y atom (Y = O(1) > S(2)) with adjacent methylene group; and solvent polarity parameter ($E_T$ = Kcal/mol; acetone; 42.2 > chloroform; 39.0). From the basis on the findings, linear free energy relationship (LFER) components on the substituent chemical shift of methylene group ($CH_2-SCS$) in (1) exhibited a tendency that resonance(R)-effect was much larger than field(F) (or inductive(I))-effect in acetone and that the electrical effects were depend upon the solvent.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.339-339
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• 2006

In this study, the microvoids in glassy polymers were investigated by Xe sorption and $^{129}Xe$ NMR measurements. Xe sorption isotherms of glassy polymers have been successfully interpreted by the dual-mode sorption model. $^{129}Xe$ NMR chemical shift of the $^{129}Xe$ in the samples show nonlinear low-field shift with increasing sorption amount of Xe because of a fast exchange of Xe atoms between Henry and Langmuir sites, whereas it has showed linear shift against sorption amount of Xe into the Langmuir site. From this Xe-density dependence of the $^{129}Xe$ NMR chemical shift, it has been able to estimate mean size of the microvoids in glassy polymer. It is confirmed that there is correlation between ${C_H}'$ and volume or number of microvoids. From these findings, it is demonstrated that $^{129}Xe$ NMR spectroscopy is a powerful technique to determine the mean size and number of microvoids in glassy polymers.

• Bulletin of the Korean Chemical Society
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• v.5 no.3
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• pp.93-97
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• 1984

A general expression using the nonmultipole expansion method is derived for the NMR shift arising from 3d electron angular momentum and the 3d electron spin dipolar-nuclear spin angular momentum interactions for a 3$d^2$ system in a strong crystal field environment of octahedral symmetry when the threefold axis is chosen as the quantization axis. The NMR shift is separated to the contribution of constant, $1/R^5\;and\;1/R^7$ terms and compared with the multipolar terms. We find that $1/R^5$ term contributes dominantly to the NMR shift but the contribution of $1/R^7$ term may not be negligible. It is also found that the exact values of the NMR shift are in agreement with the multipolar results for distances larger than 0.35 nm.

• Bulletin of the Korean Chemical Society
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• v.21 no.1
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• pp.49-55
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• 2000

A series of m-, and p-substituted phenyl 2-thiophenecarboxylates and benzoates was prepared by the reaction of the corresponding acyl chlorides and phenols. Their $^1H$ and $^{13}C$ NMR chemical shifts were analyzed using single substituent parameter (S SP) and dual substituent parameter (DSP) methods. The relative aromaticity index of thiophene was estimated to be 0.92 from the plot of the chemical shift of the carbonyl carbons of the thienoyl esters against chemical shift of the carbonyl carbons of the benzoyl esters.

• Journal of the Mineralogical Society of Korea
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• v.24 no.4
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• pp.289-300
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• 2011

Atomistic origins of carbon solubility into silicates are essential to understand the effect of carbon on the properties of silicates and evolution of the Earth system through igneous and volcanic processes. Here, we investigate the atomic structure and NMR properties of dissolved carbon in enstatite using Raman spectroscopy and quantum chemical calculations. Raman spectrum for enstatite synthesized with 2.4. wt% of amorphous carbon at 1.5 GPa and $1,400^{\circ}C$ shows vibrational modes of enstatite, but does not show any vibrational modes of $CO_2$ or ${CO_3}^{2-}$. The result indicates low solubility of carbon into enstatite at a given pressure and temperature conditions. Because $^{13}C$ NMR chemical shift is sensitive to local atomic structure around carbon and we calculated $^{13}C$ NMR chemical shielding tensors for C substituted enstatite cluster as well as molecular $CO_2$ using quantum chemical calculations to give insights into $^{13}C$ NMR chemical shifts of carbon in enstatite. The result shows that $^{13}C$ NMR chemical shift of $CO_2$ is 125 ppm, consistent with previous studies. Calculated $^{13}C$ NMR chemical shift of C is ~254 ppm. The current calculation will alllow us to assign potential $^{13}C$ NMR spectra for the enstatite dissolved with carbon and thus may be useful in exploring the atomic environment of carbon.

• Bulletin of the Korean Chemical Society
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• v.10 no.2
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• pp.132-133
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• 1989

To probe the geometrical effects of cyclopropyl moiety on the stabilization of an adjacent cation center, chemical shift of 2-p-fluorophenyl-8,9-dehydro-2-adamantyl cation (3) was compared with that of 5-p-fluorophenyl-2,4-dehydro-5-homoadamantyl cation (4). Difference between the chemical shift of 8,9-dehydro-2-adamantyl cation 3 and that of 2,4-dehydro-5-adamantyl cation 4 is 5.1 ppm (${\Delta}{\Delta}{\delta}$). We conclude, therefore, that ion 3 is about 3.82 kcal more stadble than ion 4 of which rigid carbon skeleton requires significant distortion of the cyclopropane ring from the ideal bisected conformation. The energy difference between these cations can be calculated by Taft-Relationship$^8$ on the basis of chemical shift.

• Bulletin of the Korean Chemical Society
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• v.15 no.3
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• pp.198-204
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• 1994

Chemical shifts in aqueous sodium dodecylsulfate(SDS) micellar solution solublizing phenol, catechol, resorcinol, hydroquinone have been measured to investigate solubilization properties. Proton nuclear magnetic resonance frequencies of solubilizates as well as those of the ${\alpha}$-methylene, middle methylene and terminal methyl of SDS shift linearly as a function of solubilizate concentration. From the plots of observed chemical shift (v) vs solubilizate concentration, slope (a) and solubilizate free chemical shift ($v_0$) are obtained. They are very informative to solubilization site of the systems. Catechol and phenol solubilized SDS and catechol solubilized dodecylpyridinium chloride(DPC), dodecyltrimethylammonium bromide(DTAB) systems are studied using the same method to compare head group effect and middle methylene proton signal splitting. It is proposed that phenol and catechol are inserted into micellar interior and the number of methylenes assigned to the higher field peaks is 5.0${\pm}$0.5.

• Progress in Medical Physics
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• v.7 no.1
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• pp.19-23
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• 1996

The chemical bond differences between a normal tissue and a fat tissue make a chemical shift artifact which is caused by a primary inacuracy of resonance signal location. The chemical shift also makes a variation of the transverse time T$_2$. An attempt is made to compare the values of SNR(Signal-to-Noise Ratio), the signal response, and the imaging time computed by applying T$\sub$2/$\^$＊/ for a fat-proton with ones of those computed by applying T$_2$ for a water-proton under the conditions of T$_1$/T$_2$=3 and T$\sub$2/$\^$＊/T$_2$=0.9. The results of the attempt show that the first two reduce to 5％ and 8％ out of 100％, respectively, and the last rather increases up to 10％. This shows that the chemical shift contributes to the deterioration of an MR imaging efficiency in addtion to the image distortion.

• 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.