• Bulletin of the Korean Chemical Society
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• v.20 no.1
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• pp.65-68
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• 1999

Novel mononuclear group 13 metal complexes with the formula (R2M){NC5H4C(CH3)NNC(S)NH(C6H5)} (M=Al, R=iC4H9 (1); M=Ga, R=iC4H9 (2); M=Al, R=CH2SiMe3 (3); M=Ga, R=CH2SiMe3 (4)) result when 2-acetyl pyridine 4-phenyl-thiosemicarbazone ligand is mixed with trialkyl aluminum or trialkylgallium. These compounds 1-4 are characterized by microanalysis, NMR (1H, 13C) spectroscopy, mass spectra, and singlecrystal X-ray diffraction. X-ray single-crystal diffraction analysis reveals that 1 is mononuclear metal compound with coordination number of 5 and N, N, S-coordination mode.

• Bulletin of the Korean Chemical Society
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• v.11 no.2
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• pp.144-149
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• 1990

Conformational free energy calculations using an empirical potential function (ECEPP/2) and the hydration shell model were carried out on the sulfonylurea herbicides of bensulfuron methyl (Londax) and metsulfuron methyl (Ally). The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the hydration free energy of each group was calculated and compared each other. It was found that the low-free-energy conformations of two molecules in aqueous solution prefer the overall folded structure, in which an interaction between the carbonyl group of ester in aryl ring and the first amido group of urea bridge plays an important role. From the analysis of total free energy, the hydration and conformational entropy are known to be essential in stabilizing low-free-energy conformations of Londax, whereas the conformational energy is proved to be a major contribution to the total free energy of low-free-energy conformations of Ally.

• Bulletin of the Korean Chemical Society
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• v.21 no.8
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• pp.813-816
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• 2000

The synthesis of bisphenol A-derived calixarenes has been studied by changing the protecting group of the phe-nol moiety and reaction conditions. Depending on the protecting groups,the corresponding calix[6,7,8]arenes are obtained in different rat ios. For example, whcn mono-p-tert-butyldimethylsilyl-protected bisphenol A is treated with paraformaldehyde and a catalytic amount ofaqueous KOH in refluxing p-xylene with a Dean-Stark water collector for 36 h, the corresponding calix[8]arene, calix[7]arene, and calix[6]arene are producedand separated in the ratio of about 3 : 2 : l and with overall 63% yield. The calixarenes are characterized by NMR spectroscopy and mass analysis. The X-raycrystal structure of the calix[8]arene shows a pleated loop confor-mation, stabilized by intramoIecular hydrogen bonding between the inner phenolic hydroxy groups.

• Bulletin of the Korean Chemical Society
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• v.16 no.9
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• pp.835-839
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• 1995

Mer,trans-Re(≡NC6H5)(PPh3)2Cl3, Ⅰ, reacted with trimethylphosphine to give a mixture of two stereoisomers, mer,trans-Re(≡NC6H5)(PMe3)2Cl3,Ⅱ, and fac,cis-Re(≡NC6H5)(PMe3)2Cl3, Ⅲ. These compounds could also be prepared from the reaction of Re(≡NC6H5)(PMe3)(PPh3)Cl3 with trimethylphosphine. In both reactions the mer,trans-isomer is a major product. The products have been characterized by NMR, elemental analysis, and X-ray crystallography. Crystal data for Ⅱ: monoclinic space group P21, a=10.053(1) Å, b=10.844(1) Å, c=10.058(2) Å, β=113.45(2)°, Z=2, R(wR2)=0.0348 (0.0894). Crystal data for Ⅲ: monoclinic space group P21/n, a=7.183(2) Å, b=16.983(4) Å, c=15.543(4) Å, β=90.38(2)°, Z=4, R(wR2)=0.0603 (0.1484).

• Bulletin of the Korean Chemical Society
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• v.10 no.4
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• pp.368-371
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• 1989

The constrained, iterative Fourier deconvolution procedure was applied to quantitatively analyze the overlapped bands in the Raman spectra of biomolecules. When applied to Raman spectra of lysozyme and ${\alpha}$-amylase, this procedure resolved the amide Ⅰ band into five component peaks. The relative intensities of the resolved peaks can possibly provide the composition of secondary structure elements in proteins. The deconvolution procedure was also useful in monitoring the small changes in relative intensities of C-S stretching modes due to different conformers of L-methionine in aqueous solutions at different pH values. The implemented procedure is generally applicable to the problem of resolution enhancement of spectroscopic, chromatographic, and electrophoretic data.

• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.391-395
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• 1986

MNDO calculations were carried out to determine reactant complexes and transition states of the $S_N2$ reactions of $CH_3X\;+\;Y^-\;{\to}\;CH_3Y\;+\;X^-$ where X = F, Cl, CN and Y = CN, OH, F, Cl. The leaving group ability was found to vary inversely with the activation barrier, which in turn was mainly ascribable to the deformation energies accompanied with bond stretching of C-X bond and inversion of $CH_3$ group. The nucleophilicity was shown to be in the order $Cl^->F^->OH^->CN^-$ but the effect on the activation barrier was relatively small compared with that of the leaving group. The bond breaking and bond formation indices and energy decomposition analysis showed that the TS for the reaction of $CH_3$Cl occurs in the early stage of the reaction coordinate relative to that of $CH_3$F. It has been shown that the potential energy surface (PES) diagrams approach can only accommodate thermodynamic effects but fails to correlate intrinsic kinetic effects on the TS structure.

• Bulletin of the Korean Chemical Society
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• v.17 no.12
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• pp.1112-1117
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• 1996

The electronic structures of twenty-seven isomers of a macrocyclic fulleropyrrolidine are investigated with semi-empirical extended Huckel (EH) molecular orbital method. The geometry of each isomer is determined by the molecular mechanics and dynamics methods based on UFF (universal force field) empirical force field. The calculated geometries, such as the carbon-carbon distances of the fullerene moiety, are in good agreement with those of related fullerene derivatives. The EH calculation shows that the formation of macrocyclic pyrrolidine ring on fullerene moiety results in the reduction of the HOMO-LUMO energy gap. From the graphical analysis of the DOS (density of states), PDOS (projected DOS), and MOOP (molecular orbital overlap population) curves, we can find that this reduction is due to splitting of the HOMO of fullerene moiety, which results from the symmetry-breaking and the distortion of the buckminsterfullerene framework from its ideal icosahedral structure.

• Bulletin of the Korean Chemical Society
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• v.20 no.11
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• pp.1295-1298
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• 1999

Novel platinum(IV) complexes with asymmetric chiral diamine ligands cis,cis,trans-A2PtCl2(X)2 (X = OH, OCOCH3, OCOC2H5, A2 =NH2CH(CH3)CH2NH(c-C6H11)(apcha), NH2CH(CH3)CH2NH(c-C5H9)(apcpa)) have been prepared. One of the platinum(IV) complexes, (apcpa)PtCl2(OCOC2H5)2(6), was subjected to X-ray crystallographic analysis. The crystal structure of (apcpa)PtCl2(OCOC2H5)2 (monoclinic, P21 (No. 4), a = 9.1391(1), b = 22.2517(1), c = 10.0687(1)Å, β= 109.105(1)。 , V = 1934.80(3)Å3 , Z = 4, R1 = 0.0532) exhibits that the platinum atom achieves a typical octahedral arrangement with two nitrogen atoms in cis positions and two carboxylato group in trans positions. The spectroscopic data disclose that these platinum(IV) complexes are stable and their molecular structures are retained in aqueous solution. The title complexes are highly cytotoxic in vitro but do not exhibit oral anticancer activity in vivo.

• Journal of the Semiconductor & Display Technology
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• v.17 no.1
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• pp.1-5
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• 2018

Wood Polymer Composites(WPC) have attracted significant attention because of ecological and environmental concerns. However, the structure of Wood Flour containing many hydroxyl groups(-OH) reduces the interface adhesion to Phenol-formaldehyde(PF) and it decreases the mechanical properties of the PF/Wood Flour Composites. The present work involves the modification of Wood Flour using silanes reinforced with Phenol-formaldehyde to enhance the mechanical properties of the composites. The spectroscopic properties of the composites were analyzed using FT-IR, XPS(X-ray Photoelectron Spectroscopy) and the mechanical properties i.e., tensile strength, flexural strength and impact strength were studied. We confirmed the modification effect of silanes by spectroscopic analysis, and the mechanical properties of the composites using wood flour modified by silanes were significantly improved.

• Bulletin of the Korean Chemical Society
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• v.7 no.3
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• pp.186-190
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• 1986

Effects of substituents in the nucleophile(X), the substrate(Y) and the leaving group(Z) on the structure of $S_N2$ transition states have been analyzed by considering effects of four components, electrostatic($E_{es}$), exchange repulsion ($E_{ex}$), polarization($E)_{pl}$) and charge transfer($E_{ct}$) terms, of interaction between the reactants on the degree of bond making and bond breaking. Prediction of net effects of all substituents(X, Y and Z) on the degree of bond making were found to be clearcut whereas the effect of an electron withdrawing group on the substrate (Y = EWG) on the degree of bond breaking was complex; the substituent(Y = EWG) is normally carbon-leaving group($C^{\ast}$-L) bond tightening($E_{pl}$ dominance) but becomes $C^{\ast}$-L bond loosening when the bond is strongly antibonding ($E_{ct}$ dominance). Our model calculations on the reaction of $CH_2XNH_2$ with $YCH_2COOCH_2Z$ using energy decomposition scheme have confirmed that predictions based on our analysis are correct.