• Title/Summary/Keyword: H-bonds

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The Crystal and Molecular Structure of 1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl) Urea: Tolazamide ($C_{14}H_{21}N_3O_3S$)

  • Koo, Chung-Hoe;Suh, Jung-Sun;Yeon, Young-Hee;Watanabe, Tokunosuke
    • Archives of Pharmacal Research
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    • v.11 no.1
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    • pp.74-79
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    • 1988
  • Crystals of tolazamide, $C_{14}H_{21}N_3O_3S$, are triclinic space group $P{\bar{1}}$ with cell dimensions of a = 6.355 (2), b = 9.223 (2), c = 13.510 (3) A, ${\alpha}\;=\;101.04\;(8),\;{\beta}=92.80(5),\;{\gamma}\;=\;85.72\;(6)^{\circ}$ and Z = 2. Intensities were collected on an automated four-circle diffractometer using graphite-monochromated Cu K ${\alpha}$ radiations. The structure was solved by direct method and refined by full-matrix least-squares to an R factor of 0.058 for 1184 observed reflections. The molecules are dimerized by the $N-H{\cdots}O$ hydrogen bonds. There are only van der Waals interactions between these molecular dimers.

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MO Studies on $C_{60}$ and Its Pt-Derivatives

  • Lee, Gi Hak;Lee, Han Myeong;Lee, Wang Ro
    • Bulletin of the Korean Chemical Society
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    • v.16 no.3
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    • pp.226-232
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    • 1995
  • The electronic structures of the C60, (H3P)2Pt(η2-C2H4) and (H3P)2Pt(η2-C60) are calculated by using the EHMO method with the fragment analysis. We have modified the EHT parameters so as to yield the orbital energy level correlation and to fit the optical transition gap to the previous theoretical results of C60. In Pt-derivatives, our FMO results with the modified parameters show that the carbon-carbon double bonds of C60 and ethene react like those of electron-poor arenes and alkenes, and also that C60 is more electron-susceptive than C2H4.

Single Crystal EPR Spectra of $K_{12}[As_2W_18O_{66}Cu_3(H_2O)_2]{\cdot}11H_2O$, a Copper(II) Trimer

  • Jo, Yeong Hwan;So, Hyeon Su
    • Bulletin of the Korean Chemical Society
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    • v.16 no.3
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    • pp.243-248
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    • 1995
  • Single crystal EPR spectra of K12[As2W18O66Cu3(H2O)2]${\cdot}$11H2O exhibit an orientation-dependent fine structure of an S = 3/2 system which is accounted for by the exchange and magnetic dipole interactions among the three Cu2+ ions. The hyperfine structure and the lines from the S = 1/2 manifolds have not been observed. The isotropic exchange parameters determined from the magnetic susceptibility data at 5-300 K are J1 = J2 =-7.8 cm-1. The magnitude of J values suggests that the unpaired electrons on three Cu2+ ions interact through a sequence of six bonds involving two tungsten atoms and three oxygen atoms. The Cu-Cu distance, 4.37 $\AA$, determined from the EPR spectra is considerably smaller than the value from the X-ray crystal structure determination, 4.76 $\pm$ 0.03 $\AA$, indicating that the point-dipole model underestimates the dipolar interaction.

The Ir(PPh$_3)_2\;(CO)OClO_3\;and\;Ir(PPh_3)_3N_2Cl$ Mediated Activation of Aldehyde C-H Bonds via Chelate-Assisted Oxidative Addition

  • Ko, Jae-Jung;Joo, Wan-Chul;Kong, Young-Kun
    • Bulletin of the Korean Chemical Society
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    • v.7 no.5
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    • pp.338-341
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    • 1986
  • Hydrocarbon solution of $Ir(PPh_3)_2(CO)OClO_3$ reacts with $Ph_2PC_6H_4$-o-CHO and 3-methyl-2-aminopyridinyl aldimine to yield ${\bar{Ir(Ph_2PC_6H_4-o-CO)}}\;(PPh_3)_2(CO)(H)ClO_4$(1) and ${\bar{Ir(NC_6H_6NC}}C_6H_5)(PPh_3)_2(CO)(H)ClO_4$(2), respectively. The compound $Ir(PPh_3)_2N_2Cl$ also reacts with $Ph_2PC_6H_4$-o-CHO and 3-methyl-2-aminopyridinyl aldimine to give ${\bar{Ir(Ph_2PC_6H_4-o-C}}O)(PPh_3)_2(H)Cl(3)$ and $Ir(NC_6H_5NCC_6H_5(PPh_3)_2(H)Cl(4)$, respectively. Compounds 1, 2, 3, and 4 were characterized by infrared, $^1H$ NMR, $^{31}p$ NMR, UV spectra, and conductivity measurements.

Analysis of Higher Order Structure of 5S rRNA from Xanthomonas celebensis by Using Angiogenin (안지오제닌을 이용한 Xanthomonas celebensis 5S rRNA의 고차원 구조 분석)

  • Kim, Sang Beom;Jo, Bong Rae;Im, Ja Hye;Jang, Su Ik;Park, In Won
    • Journal of the Korean Chemical Society
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    • v.38 no.10
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    • pp.769-773
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    • 1994
  • Higher order structure of 5S rRNA isolated from Xanthomonas celebensis was examined using angiogenic extracted from milk. Angiogenin cleaved exclusively 3' P-O bonds on the far sides of pyrimidines in the single-stranded sequences of 5S rRNA. Whereas angiogenin acted only on the loop d of 5S rRNA at pH 7.0 in the presence of 10 mM $Mg^{2+}$, it acted on all the loops (a, b, c and d) except loop e in the absence of $Mg^{2+}$. In the absence of $Mg^{2+}$, bonds $U_{74}$-$G_{75}$, $U_{77}$-$A_{78}$ and $U_{103}$-$A_{104}$ were highly susceptible to the action of angiogenin both at pH 7.0 and at pH 3.5. On the other hand, at pH 3.5 in the absence of $Mg^{2+}$ angiogenin strongly cleaved the bond $C_{17}$-$G_{18}$ of loop a and the bond $U_{55}$-$G_{56}$ of loop b. The results lead us to the following conclusion. First, angiogenin can be used as one of the probes for the tertiary structure analysis of 5S rRNA. Second, the structure of loop d of 5S rRNA is variable depending on the concentrations of $Mg^{2+}$ and $H^{1+}$.

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The Crystal Structure of Hydroazonium Diphosphate, $N_2H_6H_4(PO_4)_2$ (Hydrazonium Diphosphate, $N_2H_6H_4(PO_4)_2$의 結晶構造)

  • Koo, Chung-Hoe;Ahn, Choong-Tai;Kim, Sung-Ho
    • Journal of the Korean Chemical Society
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    • v.9 no.3
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    • pp.128-133
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    • 1965
  • Hydrazonium diphosphate crystallizes with the space-group symmetry $P2_1/C.$ There are two formular units of $N_2H_6H_4(PO_4)_2$ in the unit cell, for which $a = 4.52{\pm}0.02, b = 8.06{\pm}0.03, c = 10.74{\pm}0.03{\AA}\;and\; {\beta} = 100{\pm}0.5^{\circ}.$ The determination of the crystal structure was carried out by means of Patterson, Fourier and difference syntheses. The phosphate group has configuration of nearly regular tetrahedron with the mean P-O distance of $1.55{\AA}.$ The N-N distance found is $1.40{\AA},$ which corresponds to previously reported values for the $N_2H_6^{++} \;ion \;in\; N_2H_6SO_4.$ A molecule has a transform with a center of symmetry in it. Each nitrogen atom forms three hydrogen bonds with the N…O distances 2.62, 2.79 and $2.89{\AA}.$ And a O…O hydrogen bond between different phosphate groups is found with the distance $2.63{\AA}.$ The structure is held together by three-dimensional network of the strong hydrogen bonds.

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DEPOSITION OF A-SIC:H FILMS ON AN UNHEATED SI SUBSTRATE BY LOW FREQUENCY (50Hz) PLASMA Cvd

  • Shimozuma, M.;Ibaragi, K.;Yoshion, M.;Date, H.;Yoshida, K.;Tagashira, H.
    • Journal of the Korean institute of surface engineering
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    • v.29 no.6
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    • pp.797-802
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    • 1996
  • Hydrogenated amorphous silicon carbide (a-SiC:H) films have been deposited on unheated substrates by low frequency (50Hz) plasma using $SiH_4+CH_4+H_2$ gas mixtures. Deposition rate, refractive index, optical band gap, Vickers hardness and IR spectrum of the deposited a -SiC:H films have been measured for various rations of gas flow rates k(=$CH_4/SiH_4$, 0.5k4) with a constant $H_2$ flow rate (100sccm). As k increases, the deposition rate of the a-SiC:H films increases up to the maximum value of about 220nm/h at k=2.5, and then it decreases. The refractive index of the films was 2.6 for k=2.5, while the optical band gap of the films was 3.3eV for k=2.2. The maximum value of Vickers hardness of the films was 1500Hv at k=1. The infrared transmission measurement shows that the films contain both Si-C and Si-$CH_3$ bonds.

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Alkyl Group Dissociation During Corona Excitation of Alkylbenzenes

  • Yoon, Young-Wook;Lee, Sang-Kuk
    • Journal of the Korean Chemical Society
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    • v.55 no.5
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    • pp.741-745
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    • 2011
  • Well-resolved vibronic emission spectra were recorded in the visible region from the corona discharge of precursor alkylbenzenes in a technique of corona excited supersonic expansion using a pinhole-type glass nozzle. From the observed spectra, we found the evidence of the presence of benzyl-type radicals generated by dissociation of C-C or C-H bonds of alkyl group. After identification of benzyl-type radicals formed in the corona discharge, we suggest that energy densities in alkyl chain play a crucial role in determining the bond dissociation during corona excitation.

Theoretical Study of the Lowest Energy Structure of the Water Undecamer

  • Lee, Han-Myoung
    • Bulletin of the Korean Chemical Society
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    • v.24 no.6
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    • pp.777-779
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    • 2003
  • Density functional calculations and ab initio calculations have been carried out to study the lowest energy structure of the water ($H_2O)_{11}$. Among five structures suggested by four different groups, the lowest energy structure is found to have the skeletal structure of Prism56 (Pr56-24) that a cyclic pentamer and a cyclic hexamer are fused into a prism-shape with 16 hydrogen-bonds (HBs).

Synthesis of Peptides by Bovine Gastricsin

  • Yoon, Joo-Ok;Kim, Young-Jun
    • BMB Reports
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    • v.28 no.1
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    • pp.68-71
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    • 1995
  • Bovine gastricsin catalyzes peptide synthesis over an optimum range of pH 4~5, resulting in satisfactory yields of methyl esters and p-nitroanilides of benzyloxycarbonyl tetra- to hexa-peptides, provided that hydrophobic amino acid residues form new peptide bonds. The effectiveness of the enzyme also depends on the nature of adjacent amino acid residues. An aspartic proteinase with a characteristic gastricsin specificity pattern would be useful for the synthesis of middle-length peptides.

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