• Bulletin of the Korean Chemical Society
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• 제28권2호
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• pp.339-342
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• 2007

• Journal of Magnetics
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• 제10권2호
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• pp.63-65
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• 2005

The $^1H$ NMR spin-lattice relaxation in a series of the organic-inorganic hybrid systems $(C_nH_{2n+1}NH_3)_2SnCl_6$ (n = 8, 10, 12, 14) undergoing two successive phase transitions was studied. A discontinuity characteristic of a first order phase transition was observed at the high-temperature conformational transition. Besides, the spin-lattice relaxation rate below the conformational transition temperature was well fitted by four types of molecular motions, from which the chain-length dependence of the activation energies of the molecular groups was obtained.

• Bulletin of the Korean Chemical Society
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• 제13권4호
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• pp.413-419
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• 1992

The theoretical equation for the relaxation spectrum of nonlinear viscoelastic polymeric material was derived from the Ree-Eyring and Maxwell non-Newtonian model. This model consists of infinite number of hyperbolic sine law Maxwell elements coupled in parallel plus a spring without a dashpot. Infinite number of nonlinear viscoelastic Maxwell elements can be used by specifying distribution of relaxation times, hole volumes, molecular weights, crystallite size and conformational size, etc. The experimentals of stress relaxation were carried out using the tensile tester with the solvent chamber. The relaxation spectra of nylon 6 filament fibers in various electrolytic solutions were obtained by applying the experimental stress relaxation curves to the theoretical equation of relaxation spectrum. The determination of relaxation spectra was performed from computer calculation.

• 한국자기공명학회논문지
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• 제2권1호
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• pp.1-23
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• 1998

The motions of carbon-chain backbone in n-undecance and n-dodecane dissolved in CDCl3 are investigated by 13C NMR relaxation study. For this purpose a model of C - C backbone motions for these molecules is introduced that takes into account the cooperativities between rotations about two $\beta$-coupled C - C bonds. In this model it is assumed that the major conformational interconversions occurring in the inner part of the chain involve the type II jumps only, although at terminal part of the chain both type II and type III motions are assumed to take place. Information of the rate constants of these conformational transitions could be extracted by comparing the T1's calculated on the basis of the assumed model with those observed over the temperature range of 248 - 308 K. The calculations were performed according to the method proposed by Wittebort and Szabo. The activation energies, ranging from ca 12 to 20 kJ/mol, could be obtained from the Arrhenius plots of these calculated rate constants.

• Bulletin of the Korean Chemical Society
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• 제24권10호
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• pp.1470-1474
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• 2003

The dynamics of the tertiary conformation of myoglobin (Mb) after photolysis of carbon monoxide was investigated at 283 K solution by probing amide I and II bands using femtosecond IR absorption spectroscopy. Time-resolved spectra in the amide region evolve with 6-12 ps time scale without noticeable subpicosecond dynamics. The spectra measured at 100 ps delay after photolysis is similar to the difference FTIR spectrum at equilibrium. Time-resolved spectra of photoexcited Mb evolve modestly and their amplitudes are less than 8% of those of photolyzed MbCO, indicating that thermal contribution to the spectral evolution in the amide region is negligible. These observations suggest that the conformational relaxation ensuing photolysis of MbCO be complex and the final deoxy protein conformation have been substantially formed by 100 ps, probably with 6- 12 ps time constant.

• 한국자기공명학회:학술대회논문집
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• 한국자기공명학회 2002년도 International Symposium on Magnetic Resonance
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• pp.35-35
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• 2002

• Bulletin of the Korean Chemical Society
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• 제13권3호
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• pp.296-306
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• 1992

$^{13}C$ spin-lattice relaxation times were measured for n-alkanes of moderate chain length, ranging from n-octane to n-dodecane, under the condition of proton broad-band decoupling within the temperature range of 248-318 K in order to gain some insight into basic features of segmental motions occurring in long chain ploymeric molecules. The NOE data showed that except for methyl carbon-13 dipole-dipole interactions between $^{13}C$ and directly bonded $^1H$ provide the major relaxation pathway, and we have analyzed the observed $T_1data$ on the basis of the internal rotational diffusion theory by Wallach and the conformational jump theory by London and Avitabile. The results show that the internal rotational diffusion constants about C-C bonds in the alkane backbone are all within the range of $10^9\;-10^10\;sec^{-1}$ in magnitude while the mean lifetimes for rotational isomers are all of the order of $10^{-11}\;-10^{-10}$ sec. Analysis by the L-A theory predicts that activation energies for conformational interconversion between gauche and trans form gradually increase as we move from the chain end toward the central C-C bond and they are within the range of 2-4 kcal/mol for all the compounds investigated.

• 한국자기공명학회논문지
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• 제6권2호
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• pp.94-102
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• 2002

An interesting recent application of intermolecular NOE experiment is the saturation transfer difference NMR(STD-NMR) method that is useful in screening compound libraries to identify bio-active ligands. This technique also identifies the group epitopes of the bound ligand in a reversibly forming protein-ligand complex. We present here a complete relaxation and conformational exchange matrix (CORCEMA) theory (Moseley et al., J. Magn. Reson. B, 108, 243-261 (1995)) applicable for the STD-NMR experiment. Using some ideal model systems we have analyzed the factors that influence the STD intensity changes in the ligand proton NMR spectrum when the resonances from some protons on the receptor protein are saturated. These factors will be discussed and some examples of its application in some model systems will be presented. This CORCEMA theory for STD-NMR and the associated algorithm are useful in a quantitative interpretation of the STD-NMR effects, and are likely to be useful in structure-based drug design efforts. They are also useful in a quantitative characterization of protein-protein (or protein-nucleic acid) contact surfaces from an intermolecular cross-saturation NMR experiment.

• Macromolecular Research
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• 제9권3호
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• pp.129-142
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• 2001

To efficiently demonstrate the molecular motion, physical properties, and mechanical properties of polycarbonates, we studied the differences between bisphenol-A polycarbonate(BPA-PC) and tetramethyl bisphenol-A-polycarbonate(TMBPA-PC) using molecular modeling techniques. To investigate the conformations of BPA-PC and TMBPA-PC and the effect of the conformation on mechanical properties, we performed conformational energy calculation, molecular dynamics calculation, and stress-strain curves based on molecular mechanics method. From the result obtained from conformational energy calculations of each segment, the molecular motions of the carbonate and the phenylene group in BPA-PC were seen to be more vigorous and have lower restriction to mobility than those in TMBPA-PC, respectively. In addition, from the results of radial distribution function, velocity autocorrelation function, and power spectrum, BPA-PC appeared to have higher diffusion constant than TMBPA-PC and is easier to have various conformations because of the less severe restrictions in molecular motion. The result of stress-strain calculation for TMBPA-PC seemed to be in accordance with the experimental value of strain-to-failure ∼4%. From these results of conformational energy calculations of segments, molecular dynamics, and mechanical properties, it can be concluded that TMBPA-PC has higher modulus and brittleness than BPA-PC because the former has no efficient relaxation mode against the external deformations.

• Journal of Magnetics
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• 제9권1호
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• pp.1-4
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• 2004

Three successive phase transitions in bis-n-octhylammonium hexachlorostannate, $(n-C_8H_{17}NH_3)_2SnCl_6$, were studied by means of the ^1H nuclear magnetic resonance linewidth and spin-lattice relaxation measurements. Unlike the compounds with longer hydrocarbon chains, the order-disorder and conformational nature were found to coexist in the phase transitions.