• Bulletin of the Korean Chemical Society
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• 제9권3호
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• pp.117-121
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• 1988

The molecular interaction and geometrical optimization of Cr$(CO)_5\;and\;Ni(CO)_3$ units have been studied for phosphinidene complex by means of extended Huckel calculations. The results were compared with those of ab initio calculations and found to be in qualitative agreement. Geometrical optimization of HPCr$(CO)_5\;(1)\;and\;HPNi(CO)_3$ (2) gave the values R = 2.36 ${\AA}$, ${\theta}$ = $111.5^{\circ}$, and ${\phi}$ = $45^{\circ}$for 1, and R = 2.37 ${\AA}$, ${\theta}$= $120^{\circ}$, and ${\phi}$ = $58^{\circ}$for 2. It is found that the low rotational barriers for 1(0.46 kcal $mol^{-1}$) and 2(0.12 kcal $mol^{-1}$) would be accompanied by the free rotation, in spite of the fact that both 1 and 2 adopt staggered conformations.

• Bulletin of the Korean Chemical Society
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• 제9권3호
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• pp.121-126
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• 1988

The molecular interaction of $Mo_2(OR)_4({\mu}-OR)_2$$ unit has been studied for carbonyl and acetylene ligands by means of extended Huckel calculations. We have extended the extended Hckel calculations to unknown apex bridged $Mo_2(OR)_6({\mu}-X)$ complexes (X = $SO_2$H, and Cl) in order to compare the stability of the complexes. In the $C_2H_2$and H apex bridged complexes, one finds a relatively small HOMO-LUMO gap. However, both complexes are stabilized due to Jahn-Teller distortion. The stability of both complexes is comparable to that of $Mo_2(OR)_6(CO)$ complex. The comparisons and predictions in the stability of known and unknown complexes are the subject of this study.

• Bulletin of the Korean Chemical Society
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• 제6권1호
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• pp.7-11
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• 1985

The crystal structure of phlorizin, a ${\beta}$ -D-glucopyranoside of a flavonoid dihydrochalcone phloretin, has been determined by single crystal diffraction methods using diffractometer data obtained by the ${\omega}-2{\theta}$ scan technique with Cu $K{\alpha}$ radiation from a crystal with space group symmetry $P2_12_12_1$ and unit cell parameters a = 4.9094 (2), b = 19.109 (1), c = 23.275 (4) $\AA$. The structure was solved by direct methods and refined by full-matrix least-squares to a final R = 0.047 for the 1697 observed reflections. The dihydrochalcone moiety is flat and fully extended. The glucose ring has the $^4C_1$ chair conformation and the conformation of the primary alcohol group is gauche-gauche. The crystal packing is dominated by an extensive hydrogen bonding pattern. There are one strong and two weak intramolecular hydrogen bonds in the phlorizin molecule.

• Bulletin of the Korean Chemical Society
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• 제19권7호
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• pp.770-776
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• 1998

Several ABCH type chiral calix[4]arenes were prepared from monoalkyl calix[4]arenes by treating with various acyl halide, followed by reacting with benzoyl chloride in pyridine. These asymmetrically substituted ABCH type calix[4]arenes are obtained as racemates mixture which are confirmed by the chiral shift reagent in 1H NMR spectra. The molecular and crystal structure of 5-nitro-26-allyloxy-25-benzoyloxy-28-isobutyryloxy-27-hydroxycalix[4]arene 8a has been determined by the X-ray diffraction method. Two independent enantiomeric molecules are crystallized in a 1: 1 racemate mixture. They are in the partial cone conformation in which the benzoyloxy phenyl group is down. There is a bifurcated intramolecular hydrogen bonding involving three functional groups in each molecule.

• Bulletin of the Korean Chemical Society
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• 제10권6호
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• pp.515-521
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• 1989

The molecular interaction of $W_2(NH_2)_4Cl_4$ fragment with chlorine ligands has been studied by means of extended Huckel calculations. We have extended the Huckel calculation to unknown edge-sharing $W_2(NH_2)_4Cl_4({\eta}-X)_2$ complexes (X = CO, H) in order to compare the stability of the complexes. The calculations showed that the size and electronic property of bridged ligand are important in determining the stability. The stabilities of the related metal-metal bonded edge-sharing complexes are discussed.

• Bulletin of the Korean Chemical Society
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• 제19권12호
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• pp.1314-1319
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• 1998

Electronic structures and properties of the organometallic precursors [Me2AlNHR]2 (R =Me, iPr, and tBu) have been calculated by the semiempirical (ASED-MO, MNDO, AM1 and PM3) methods. Optimized structures obtained from the MNDO, AM1, and PM3 calculations indicate that the N-C bond lengths are considerably affected by the change of the R groups bonded to nitrogen, but the bond lengths of the Al-N and Al-C bonds are little affected. This result is useful in explaining the experimental results for the elimination of the R groups bonded to nitrogen, and could serve as a guide in designing an optimum precursor for the AlN thin film formation.

• Bulletin of the Korean Chemical Society
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• 제19권6호
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• pp.625-628
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• 1998

The dynamic mechanical properties of the unclustered cesium neutralized poly(methyl methacrylate-co-methacrylic acid) ionomers plasticized with three different plasticizers of low molecular weight were investigated. It was found that the effectiveness of the plasticization followed the order: glycerol (Gly) 4-decylaniline (4DA) >dioctyl phthalate (DOP). For the ionomer plasticized with Gly, the only effect was a significant decrease in the Tg. Thus it is concluded that the polar plasticizer not only increases the mobility of the ionomer but also dissolves the ionic groups. In the case of the 4DA-plasticized ionomer, both a drastic decrease in the Tg and the appearance of a second glass transition were observed. Therefore, it is suggested that the nonpolar 4DA molecules partition evenly in the poly(methyl methacrylate) matrix and cluster phases via hydrogen bonding between the aniline group of the plasticizer and the carbonyl groups of the ionomer. As a result, the Tg is lowered, multiplets can form, and the material behaves like a clustered ionomer.

• 약학회지
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• 제24권2호
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• pp.135-141
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• 1980

The crystal and molecular structure of 2-methyl-3-(N-trimethyl ammonium)phenol iodide, $C_{10}H_{16}NOI, was determined by X-ray diffraction method. The compound crystallizes in the orthorhombic space group $P_{na2}_{1}$ with a=13.327(3), b=12.496(3), C=7.227(2)A and Z=4. A total of 489 independent observed reflections were collected by the automated Four-circle diffractometer and was solved by heavy atom method and refined by anisotropic block-diagonal least-squares method to the R value of 0.04. The benzene ring is slightly distorted from regular hexagon. The I atom and 2-methyl-3-(N-trimethyl ammonium)phenol group is held together by van der Waals forces in the crystal. Intermolecular hydrogen bond is of the type O-H....I with the length 3.35.angs.. Apart from the hydrogen bonding system the molecules are held together by van der Waals forces in the crystal.

• Advances in nano research
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• 제6권4호
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• pp.357-375
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• 2018

Two dimensional (2D) atomic layered nanomaterials exhibit some of the most striking phenomena in modern materials research and hold promise for a wide range of applications including energy and biomedical technologies. Graphene has received much attention for having extremely high surface area to mass ratio and excellent electric conductivity. Graphene has also been shown to maximize the activity of surface-assembled metal nanoparticle catalysts due to its unique characteristics of enhancing mass transport of reactants to catalysts. This paper specifically investigates the strategy of pre-formed nanoparticle self-assembly used for the formation of various metal nanoparticles supported on graphene families such as graphene, graphene oxide, and reduced graphene oxide and aims at understanding the interactions between ligand-capped metal nanoparticles and 2D nanomaterials. By varying the functional groups on the ligands between alkyl, aromatic, amine, and alcohol groups, different interactions such as van der Waals, ${\pi}-{\pi}$ stacking, dipole-dipole, and hydrogen bonding are formed as the 2D hybrids produced.

• Bulletin of the Korean Chemical Society
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• 제15권3호
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• pp.193-197
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• 1994

Due to possibility of visual observation of phase transformations and processes during solidification, the transparent binary alloy models are important in materials and metallurgical sciences. As such, phase diagram, linear velocity of crystallization, microstructure and spectral behaviour of binary organic systems of benzidine with resorcinol and catechol involving formation of addition compound with congruent melting point have been studied. While their phase diagrams show the formation of two eutectics and a 1:2 (B:RC, B:CT) addition compound in each case, the crystallization data obey the Hillig-Turnbull equation. The microstructural investigations give the characteristic morphology of the eutectics and the addition compounds, the spectral studies suggest intermolecular hydrogen bonding between two components forming the molecular complex.