• Bulletin of the Korean Chemical Society
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• v.4 no.3
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• pp.123-127
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• 1983

The crystal structure of metoclopramide, $C_14H_22ClN_3O_2$, has been determined by X-ray diffraction techniques using diffractometer data obtained by the ${\omega}-2{\theta}$ scan technique with Mo $K\alpha$ radiation from a crystal with space group symmetry $P{\overline{1}}$ and unit cell parameters a = 7.500(1), b = 8.707(2), c = 13.292(2) ${\AA}$; ${\alpha}$ = 101.70(2), ${\beta}$ = 81.20(2), and ${\gamma}$ = $114.90(l)^{\circ}$. The sructure was solved by direct methods and refined by full-matrix least-squares to a final R = 0.055 for the 1524 observed reflections. The bent overall-conformation of the molecule seems to be determined mainly by the bifurcated intramolecular hydrogen bond from the amide nitrogen atom to the methoxy oxygen and the amine nitrogen atoms. The crystal packing consists of the hydrogen bonds, ${\pi}-{\pi}$ interaction and hydrophobic interaction.

• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.935-938
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• 1999

Reactivity and reaction mechanism for the reactions of 1,1'-(azodicarbonyl) dipiperidine with triphenylphosphines are investigated using kinetic method. The cation radical, Ph3P and the anion radical, -N-N - are produced during the course of the reaction. The cation radical is formed by the transfer of an electron from phosphorus to the nitrogen atom. The anion radical is formed by the addition of the one electron to the azo rad-ical. The rate constants are decreased by electron withdrawing groups while they are increased by electron donating groups present in triphenylphosphine. The electron density increases on nitrogen, while positive charge is developed on phosphorus in the transition state.

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.981-984
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• 1995

New diamineplatinum(Ⅱ) complexes of cyclohexylidenemalonate (chm) ligand, A2Pt(OOC)2C=C(CH2)4CH2 (1, A2=ethylenediamine (en); 2, A2=propylenediamine (pn); 3, A=NH3; 4, A=isopropylamine (ipa)) have been prepared. Their oxidation with H2O2 has led to the corresponding dihydroxoplatinum(Ⅳ) complexes: cis, cis, trans-A2Pt((OOC)2C=C(CH2)4CH2)(OH)2 (5, A2=en; 6, A2=pn; 7, A=NH3; 8, A=ipa). The title complexes have been characterized by means of various spectroscopies and X-ray crystallography. 5 crystallizes in the monoclinic space group P21/a (Z=4) with a=12.098(7) Å, b=9.552(2) Å, c=16.258(4) Å, β=98.03(5)° and V=1860(1) Å3. The structure was refined to R=0.074. The local geometry around platinum atom is approximately octahedral with each hydroxide group in trans position. These platinum complexes are stable in aqueous solution. Pt(Ⅳ) complexes are readily reduced to the corresponding Pt(Ⅱ) complexes by ascorbic acid.

• Bulletin of the Korean Chemical Society
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• v.16 no.11
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• pp.1028-1032
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• 1995

The structure and electronic properties of the Si(100) surface is studied using the atom superposition and electron delocalization method. The energy released when the symmetric dimer surface is reconstructed to form the buckled dimer surface with p(2X2) symmetry is calculated to be 0.99 eV per dimer in the case of ideal clean surfaces. This indicates that the surface dimer buckling is intrinsic from the viewpoint of thermodynamics. The relaxation energy, when water is adsorbed on the clean symmetric dimer surface to form the buckled dimer surface, is 2.25 eV per dimer for appropriate coverages. These results show that H2O molecule could induce a reconstruction of the surface structure through adsorption. The buckling of the surface dimer is, therefore, more favorable under the existence of water vapour. This conclusion supports the recently obtained experimental observations by Chander et al.

• Bulletin of the Korean Chemical Society
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• v.17 no.11
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• pp.1052-1056
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• 1996

The effects of β-CD, Me-β-CD, and biphenyl capped β-CD on 1H NMR spectra of mandelic acid 1, α-methylbenzylamine 2 and 2-phenylpropionic acid 3 were investigated. Enantiomeric recognition was observed for mandelic acid 1 by all the hosts used, for α-methylbenzylamine 2 by β-CD and Me-β-CD, and for 2-phenylpropionic acid 3 by Me-β-CD. In the presence of biphenyl-capped β-CD, ο-, m-, and p-protons of the phenyl groups of the guests are discriminated due to ring current of the capped biphenyl group. The splitting pattern of the phenyl protons indicates that the phenyl group of the guests is inserted into the β-CD cavity from the secondary hydroxyl side and positioned in close proximity to the capped biphenyl ring. The magnitude of the upfield shifts of H3 and H5 protons of β-CD upon binding of guests 1-3 is similar to that caused by ephedrine or pseudoephedrine, suggesting that the substitution at benzylic carbon atom has little effect on the depth of the insertion of the phenyl group into the β-CD cavity and stability of the inclusion complexes.

• Bulletin of the Korean Chemical Society
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• v.13 no.4
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• pp.404-406
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• 1992

A new estertin, $CH_2CH_2OOCCHCH_2SnCl_3$, was prepared and its structure was determined by X-ray crystallography ($P2_12_12_1$; a = 9.439(l), b = 9.601(l), c = 10.779(I) $\AA$, Z = 4) and refined to R = 0.0356. The coordination geometry around the tin atom approximates to a trigonal bipyramid with the intramolecularly coordinated oxygen O(1), (Sn-O(1), $2.482(6){\AA})$ and Cl(2) occupying mutually trans positions (O(1)-Sn-Cl((2), $176.4(2)^{\circ}$).

• Bulletin of the Korean Chemical Society
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• v.18 no.4
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• pp.406-409
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• 1997

The various cobalt(Ⅱ) complexes were synthesized and characterized using tris-(2-benzimidazolylmethyl)amine (ntb) as a ligand where the ntb plays as a tripodal tetradentate ligand to form complexes with a trigonal pyramidal geometry. The complexes have 5 and 6 coordinate cobalt(Ⅱ) ions depending on the additional ligand used. In each complex the additional ligand, chloride anion, or acetate anion occupies the "open" site trans to the apical tertiary nitrogen atom of ntb ligand. Complex 1, [Co(Ⅱ)(ntb)Cl]Cl has a trigonal bipyramidal geometry. This geometry was easily constructed using ntb as a tetradentate ligand and chloride as a monodentate ligand. The complex is isostructural to the corresponding manganese(Ⅱ) complex. Crystal data are as follows: [Co(Ⅱ)(ntb)Cl]Cl·MeOH, 1. triclinic space group P1; a=13.524(2) Å, b=14.037(2) Å, c=17.275(1) Å; α=78.798(9), β=84.159(8)°, γ=65.504(9)°; V=2929.6(6) Å3; Z=4; R1=0.0715, wR2=0.1461 for reflections of I > 2σ(I). Six coordinate complex 2 [Co(ntb)(OAc)](OAc) was synthesized using ntb as a tetradentate ligand and acetate as a bidentate chelating ligand.

• 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.

• Bulletin of the Korean Chemical Society
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• v.19 no.6
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• pp.634-641
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• 1998

Quasiclassical trajectory calculations were carried out for the reactions of $H+H_2$ (V=O, J=O) and its isotope variants on the Siegbahn-Liu-Truhlar-Horowitz potential energy surface for the relative energies E between 6 and 150 kcal/mol. The goal of the work was to understand the inter- and intramolecular isotope effects. We examine the relative motion of reactants during the collision using the method of analysis that monitors the intermolecular properties (internuclear distances, geometry of reactants, and final product). As in other works, we find that the heavier the incoming atom is, the greater the reaction cross section is at the same collision energy. Using the method of analysis we prove that the intermolecular isotope effect is contributed mainly by differences in reorientation due to the different reduced masses. We show that above E=30 kcal/mol recrossing also contributes to the intermolecular isotope effect. For the intramolecular isotope effect in the reactions of H+HD and T+HD, we reach the same conclusions as in the systems of $O(^3P)+HD$, F+HD, and Cl+HD. That is, the intramolecular isotope effect below E=150 kcal/mol is contributed by reorientation, recrossing, and knockout type reactions.

• Bulletin of the Korean Chemical Society
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• v.10 no.4
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• pp.343-346
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• 1989

Dicyclohexyltin(IV) complexes $Cy_2SnX (X = O,\;S,\;(Me_2NCS_2)_2)$ have been prepared and characterized by means of elemental analysis, cryoscopic data, and IR spectroscopy. X-ray structure determination for $Cy_2Sn(S_2CNMe_2)_2$ (monoclinic; P2/c;a = 8.992(1), b = 6.688(1), c = 19.453(2) ${\AA},\;{\beta}$ = 96.556(7) ; R = 0.041) has shown that the molecule is $C_2$-symmetric with both dithiocarbamate ligands bonding in anisobidentate mode and the local geometry around the hexacoordinate Sn(IV) atom is a distorted octahedral arrangement with the two cyclohexyl groups in trans position. The physical and chemical properties measured suggest polymeric and trimeric structures for $Cy_2SnO\;and\;Cy_2SnS$, respectively.