• Archives of Pharmacal Research
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• 제11권2호
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• pp.155-158
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• 1988

To study the behavior of nucleic acid base in a nonpolar organic solvent, chloreform, we synthesized a derivative of guanosine. This erivative, guanosine-2', 3', 5'- trisobutyrate was obtained by reaction of guanosine with isobutyric anhydride, and identified by TLC, EA, IR and NMR. Hydrogen bonding specificity of this compound was revealed by IR and NMR. The molecules of guanosine 2',3',5'-trisobutyrate are self-associated in nonpolar solvent, and hydrogen bonds by imino protent become important as the concentration increases. In the presence of a cytosine derivative, the self-association of theguanosine drivative is destroyed, resulting from interaction with cytosine derivative.

• Bulletin of the Korean Chemical Society
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• 제17권2호
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• pp.201-205
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• 1996

The crystal and molecular structure of thiourea dioxide, (NH2)2CSO2, was determined by x-ray single crystal diffraction techniques. Lattice constants are a=10.669(2), b=10.119(2), and c=3.9151(5) Å with the space group Pnma and Z=4. The thiourea portion of the molecule has a planar conformation. When the two oxygen atoms are included, the sulfur atom is at the apex of a trigonal pyramid formed with the two oxygen atoms and the carbon atom as the base. The crystal structure is stabilized by strong intermolecular hydrogen bonds. Ab initio calculations were performed to investigate the bonding features and reactivity of thiourea dioxide. The calculated bond order of S-C is only 0.481. The hydrogen bond energy was computed to be 22.3 kcal/mol for dimer. MEP analysis reveals that the sites on nucleophilic reactions are S and C atoms.

• Bulletin of the Korean Chemical Society
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• 제14권2호
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• pp.262-265
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• 1993

Conformational free energy calculations using an empirical potential function and a hydration shell model (program CONBIO) were carried out on antifungal agent fluconazole in the unhydrated and hydrated states. The initial geometry of fluconazole was obtained from two minimized fragments of it using a molecular mechanics MMPMI and followed by minimizing with a semiempirical AM1 method. In both states, the feasible conformations were obtained from the calculations of conformational energy, conformational entropy, and hydration free energy by varying all the torsion angles of the molecule. The intramolecular hydrogen bonds of isopropyl hydroxyl hydrogen and triazole nitrogens and the structural flexibility are of significant importance in stabilizing the conformations of fluconazole in both states. Hydration is proved to be one of the essential factors in stabilizing the overall conformation in aqueous solution. Two F atoms of phenyl ring are not identified as an essential key in determining the stable conformations and may be responsible for the interaction with the receptor of fluconazole.

• Bulletin of the Korean Chemical Society
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• 제10권4호
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• pp.352-356
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• 1989

The crystal structure of maltitol, 4-O-${\alpha}$ -D-glucopyranosyl-D-glucitol, has been determined by X-ray diffraction method. The crystal is orthorhombic with cell parameters of a = 8.170(1), b = 12.731(1), c = 13.679(3) ${\AA}$, space group $P2_12_12_1$ and z = 4. The structure was solved by direct methods and refined to R = 0.030 for 1181 observed reflections measured on a diffractometer. The ${\alpha}$-glucose ring has chair conformation. The carbon atom chain of the glucitol residue has the bent, ap, Psc, Psc conformation. The angle at the ring oxygen atom is $112.6^{\circ}$ and the one at the glucosidic oxygen is $117.1^{\circ}$. The molecules are linked by very complicated hydrogen bonds, and there is an intramolecular hydrogen bond between O(1') and O(2').

• Bulletin of the Korean Chemical Society
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• 제5권4호
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• pp.158-162
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• 1984

The crystal structure of chloramphenicol base, $C_9H_{l2}N_2O_4$, the deacylated base of antibiotic chloramphenicol, has been determined by X-ray diffraction techniques using diffractometer data obtained by the ${\omega}-2{\theta}$ scan technique with CuK${\alpha}$ radiation from a crystal with space group symmetry $P2_12_12_1$ and unit cell parameters a = 22.322(6), b = 7.535(6), c = 5.781(5) ${\AA}$. The structure was solved by direct methods and refined by full-matrix least-squares to a final R = 0.051 for the 573 observed reflections. The overall conformation of the base is quite different from those of the chloramphenicol congeners which are similar despite the presence of many rotatable single bonds. The propane chain in the base is bent with respect to the phenyl ring, while it is extended in the chloramphenicol congeners. There is no intramolecular hydrogen bond between the hydroxyl groups of the propanediol moiety. All of the molecules in the crystal lattice are connected by a three-dimensional hydrogen bonding network.

• International Journal of Advanced Culture Technology
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• 제11권2호
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• pp.323-329
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• 2023

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PP_II: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PP_II types did not change by optimization, and β types were transformed into PP_II having no H-bond independently of the designated ψ values. PP_II was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (d_NH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

• Bulletin of the Korean Chemical Society
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• 제16권2호
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• pp.112-120
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• 1995

The conformational study on malonic acid, hydrogen malonate, malonate, malonyl methyl sulfide, and malonyl methyl sulfide anion, as the model compounds of malonyl-CoA, was carried out using the semiempirical MO methods (MNDO, AM1, and PM3) and hydration shell model. On the whole, the feasible conformations of malonic acid, hydrogen malonate, and malonate seem to be similar to each other. In malonic acid and malonate, two carboxyl groups are nearly perpendicular to the plane of the carbon skeleton, despite of different orientation of two carboxyl groups themselves. In particular, two carboxyl groups of hydrogen malonate are on the plane formed by carbon atoms with an intramolecular hydrogen bond. The calculated results on the geometry and conformation of three compounds are reasonably consistent with those of X-ray and spectroscopic experiments as well as the previous calculations. The orientation of two carbonyl groups of malonyl methyl sulfide is quite similar to that of malonic acid, but different from that of its anion. Especially, the computed probable conformations of the sulfide anion by the three methods are different from each other. The role of hydration seems not to be crucial in stabilizing the overall conformations of malonic acid, hydrogen malonate, malonate, and malonyl methyl sulfide. However, the probable conformations of the unhydrated sulfide anion obtained by the MNDO and AM1 methods become less stabilized by including hydration. The AM1 method seems to be appropriate for conformational study of malonyl-CoA and its model compounds because it does not result in the formation of too strong hydrogen bonds and significant change in conformational energy from one compound to another.

• 대한화학회지
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• 제29권4호
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• pp.335-340
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• 1985

에티렌디암모늄 비스(파라-메틸벤젠슬폰네이트) 수화물, $C_2H_{10}N_{22}^{+2}{\cdot}(C_7O_3H_7S^-){\cdot}H_2O$의 결정구조를 X-선 회절법에 의하여 결정하였다. 결정은 단사축계이며 공간군은 $P2_1$, 단위세포 내에는 2개의 분자가 들어 있으며 그의 단위세포상수는 a = 12.649 (2) ${\AA}$, b = 7.727 (1) ${\AA}$, c = 11.295 (2) ${\AA}$, ${\beta}$ =111.8(1)$^{\circ}$이다. 분자구조는 Mo-K${\alpha}$선을 이용하여 측정한 1134개의 회절반점에 대하여 직접법에 의하여 풀었으며 신뢰도인자는 6.0%이다. A 및 B로 된 2개의 파라-메틸벤젠슬폰네이트는 에틸렌디암모늄이온과 수소결합에 의하여 짝을 이루고 있다. B쪽에 있는 슬폰네이트기는 그의 위치가 두 곳으로 퍼져 있다. 모두 6개의 수소결합이 있으며 이들중 4개는 에틸렌디암모늄이온과 스폰네이트기 사이의 결합이며 나머지 2개는 물분자와 연결되어 있다.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.1181-1181
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• 2001

Robinson with ${coworkers}^{1}$ have introduced two-state outer-neighbor bonding model to explain the anomalies of water. The studies on the properties of water as a function of temperature and pressure revealed that, unlike other ideas, all $H_2O$ molecules in liquid are tetrabonded. On the average they are forming two different bonding types. One type is the regular tetrahedral water-water bonding similar to that found in the ordinary ice Ih, whereas the other is a more dense nonregular tetrahedral bonding similar to that appearing in the ice II. The transformation between these two bonding forms is evidenced by FT-NIR experiment. The FT-NIR measurements were done for liquid water in the temperature range from $20^{\circ}C$ up to $80^{\circ}C$ in a wide extent of frequencies: 12 000 - 4000 $cm^{-1}$ /. Temperature dependent variations in the volume fraction of these two structures are directly related to the spectral changes. The absorbance variations are explored by means of the two-dimensional correlation spectroscopy (2DCOS), principal component analysis (PCA), curve fitting and second derivatives. The presence of the isosbestic points in a range of the combination and overtone transitions indicates that the experimental spectra are a superposition of two temperature independent components. One component of diminishing intensity with temperature increase, is assigned to a stronger hydrogen bonds occurred in the Ih type, whereas the second component showing an opposite behavior, one can attribute to a weaker H-bonds characteristic for the II type. The understanding of the hydrogen bonding network in the liquid water is very important in interpretation of the interaction between water and protein chain. The two-state model of water surrounding the protein surface could advance an understanding of the hydration process.

• 펄프종이기술
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• 제42권2호
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• pp.41-45
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• 2010

This study was performed to evaluate the effect of paper property changes by internal addition of surface strength agent on printability. Advances in printing technique has required the development of paper qualities in many aspects. Basically paper structure is composed of hydrogen bonds which induce many problems in high speed printing machine because of weak bonding strength. One of the important printing problems is surface picking when mechanical pulp or recycled pulp are used. It was caused by the ink-stained blanket in printing process because accumulations of pollutant in white water and other elements which are bonded weakly or do not have hydrogen bonds. Debris at paper surface adheres to blanket which deteriorates printing efficiency and causes various problems. To complement these problems, Pennocel 5137 of polysaccharide structure was used as an agent to improve paper's surface property, strength and printability. Paper surface picking was analyzed by RI-1 test. As the dosage amount increased tensile strength, fiber bonding strength and ZDT strength were improved. Further more formation, smoothness and surface picking resistance were improved. It was confirmed that when adding polysaccharide structure polymers to improve surface strength such as surface picking resistance, it was also possible to improve tensile strength, fiber bonding strength, formation and smoothness.