• Bulletin of the Korean Chemical Society
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• v.30 no.4
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• pp.803-809
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• 2009

Notable blue shifts of the ν2 $C{\equiv}N$ stretching, $_{v4}$ C-C stretching and $_{v8}$ CCN deformation bands of $CD_3CN$ are observed upon solvation of $InCl_3$, resulting from the donor-acceptor interaction. The Raman spectrum in the $_{v2}$ region shows further details; at least two new bands emerge on the blue side of the $_{v2}$ band of free $CD_3CN$, whose relative intensities vary with concentration, suggesting that there exist at least two different cationic species in the solution. The strong hydrogen bonds formed between the methyl group and ${InCl_4}^-$ result in a large band appearing on the red side of the ν1 $CD_3$ symmetric stretching band. The solvation number of $InCl_3$, determined from the Raman intensities of the $C{\equiv}N$ stretching bands for free and coordinated $CD_3CN$, increases from $\sim$1.5 to $\sim$1.8 with decreasing concentration.

• Journal of the Korean Chemical Society
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• v.18 no.2
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• pp.97-109
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• 1974

The crystal and molecular structure of sulfaguanidine monohydrate, $C_7H_{10}N_4O_2S{\cdot}H_2O$, was determined from visually estimated intensity data from Weissenberg photographs. The crystal data are monoclinic, space group $P2_1$/c with four molecules in a unit cell of dimensions, ${\alpha}=7.57{\pm}0.03,\;b=5.44{\pm}0.02,\;c=24.76{\pm}0.06{\AA},\;{\beta}=91.0{\pm}0.2^{\circ}$. The structure has been solved by an interpretation of a Patterson map and with a help of a direct procedure on a projection. The parameters were refined isotropically by block-diagonal least-squares methods using 1542 observed independent reflections to give R = 0.14. By hydrogen bonding a guanidyl nitrogen of a sulfaguanidine molecule is linked to the sulfonyl oxygens of the other molecules indirectly through two different water molecules. The role of water molecule is both a donor and an acceptor in hydrogen-bonding formation and these hydrogen bonds are tetrahedrally oriented. The hydrogen-bonding networks form infinite molecular layers parallel to (001) plane.

• Journal of the Korean Chemical Society
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• v.20 no.1
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• pp.3-14
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• 1976

The crystal structure of alicylaldehyde-4-piperidinothiosemicarbazone, $C_{13}H_{l7}N_3OS$, has been determined by single crystal X-ray analysis. The crystals are orthorhombic, space group $P2_12_12_1$, with unit cell dimensions a = 6.52(2), b = 13.42(4), c = 14.92(4)${\AA}$. There are four formular units in a unit cell. The structure was solved by the heavy atom method and refined by isotropic block diagonal least-squares methods to a final R value of 0.10 for 1019 observed reflections. The oxygen atom of the hydroxyl group is involved in two hydrogen bonds, one as donor in the intramolecular O-H${\cdots}$N hydrogen bond and the other as acceptor in the intermolecular N-H${\cdots}$O hydrogen bond, the distances of the hydrogen bonds 2.56 and 3.00${\AA}$ respectively.The molecules are joined into infinite columns by the N-H${\cdots}o$O hydrogen bonds which form spirals along the two fold screw axis parallel to the a axis. The molecular columns are held together by van der Waals forces.

• Journal of Soil and Groundwater Environment
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• v.13 no.1
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• pp.24-31
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• 2008

Sulfate reducing bacteria (SRB) is universally distributed in the sediment, especially in marine environment. SRB reduce sulfate as electron acceptor to hydrogen sulfide in anaerobic condition. Hydrogen sulfide is reducing agent enhancing the reduction of the organic and inorganic compounds. With SRB, therefore, the degradability of organic contaminants is expected to be enhanced. Ferrous iron reduced from the ferric iron which is mainly present in sediment also renders chlorinated organic compounds to be reduced state. The objectives of this study are: 1) to investigate the reduction of TCE by hydrogen sulfide generated by tht growth of SRB, 2) to estimate the reduction of TCE by ferrous iron generated due to oxidation of hydrogen sulfide, and 3) to illuminate the interaction between SRB and ferrous iron. Mixed bacteria was cultivated from the sludge of the sewage treatment plant. Increasing hydrogen sulfide and decreasing sulfate confirmed the existence of SRB in mixed culture. Although hydrogen sulfide lonely could reduce TCE, the concentration of hydrogen sulfide produced by SRB was not sufficient to reduce TCE directly. With hematite as ferric iron, hydrogen sulfide produced by SRB was consumed to reduce ferric ion to ferrous ion and ferrous iron produced by hydrogen sulfide oxidation decreased the concentration of TCE. Tests with seawater confirmed that the activity of SRB was dependent on the carbon source concentration.

• Journal of Korean Society of Environmental Engineers
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• v.28 no.3
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• pp.292-299
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• 2006

Batch experiments were performed to evaluate the effects of the electron donor dosage and the initial biomass on the reductive dechlorination of perchloroethene(PCE) with benzoate as an electron donor. When benzoate was added less than the theoretical requirement for dechlorination(electron donor/acceptor ratio=0.5 and 1), the dechlorination efficiency increased from 71% to 94.3% with the increase in benzoate dosage, but the fraction of electron equivalent utilized for dechlorination decreased from 92.7% to 79.6%. Methane production was observed when the hydrogen concentration was higher than the threshold value(10 nM) after PCE and trichloroethene (TCE) were reduced to cis-1,2-dichloroethene(cDCE). When benzoate was added more than the theoretical requirement, the residual hydrogen converted into methane after the completion of dechlorination. The increase in the seeding biomass shortened the lag time for dechlorination, but it did not affect the maximum dechlorination rate as it was mainly governed by the benzoate fermentation rate. When the seeding biomass concentration was high, active dechlorination during the early period increased dechlorination efficiency while decreasing methane production.

• Journal of the Korean Chemical Society
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• v.31 no.1
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• pp.3-13
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• 1987

Infrared absorption spectra of alkyl alcohols in the OH stretching region were obtained from varying the concentrations of alcohols in $CCl_4$. The OH stretching bands were broadened and shifted to lower frequencies due to the hydrogen-bond formation. Three bands were obtained from the breakdown of these bands by the simplex method. Each band was assigned to various types of hydrogen-bonded OH groups. The electronic structures and interaction energies of dimeric and trimeric alcohols were calculated by semi-empirical MO(CNDO/2, INDO) methods. These results were in good agreement with those of deconvoluted ir spectra. The EDA(electron donor-acceptor) effect of alkyl group on hydrogen-bond formation was in the decreasing order of butyl > propyl > ethyl > methyl group. On the other hand, the experimental results were in the order : propyl > ethyl > butyl > methyl group. This seemed to be ascribed to the bulkiness of butyl alcohol.

• Journal of the Korean Chemical Society
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• v.18 no.2
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• pp.126-131
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• 1974

Trioctylamine-and tricaprylylmethylammonium chloride-tungstate salts have been prepared by solvent extraction from the sodium tungstate solution of various acidities(pH = 2, 4, 6). The molecular weights of the amine-tungstate salts thus obtained could be cryoscopically measured in benzene by means of a home-built Wheatstone bridge utilizing thermistor with sensitivity of 1/$4000^{\circ}C$. The cryoscopic data along with the results of chemical analysis and infrared spectra of the salts indicate that the amine-tungstates prepared at pH = 2 and 4 are all metatungstate whereas the salt obtained at pH = 6 is an unknown form quite different from the expected paratungstate.R = 0.14. By hydrogen bonding a guanidyl nitrogen of a sulfaguanidine molecule is linked to the sulfonyl oxygens of the other molecules indirectly through two different water molecules. The role of water molecule is both a .
nor and an acceptor in hydrogen-bonding formation and these hydrogen bonds are tetrahedrally o？ented. The hydrogen-bonding networks form infinite molecular layers parallel to (001) plane.

• Bulletin of the Korean Chemical Society
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• v.35 no.7
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• pp.2097-2108
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• 2014

Chemical feature based quantitative pharmacophore models were generated using the HypoGen module implemented in DS2.5. The best hypothesis, Hypo1, which was characterized by the highest correlation coefficient (0.96), the highest cost difference (61.60) and the lowest RMSD (0.74), consisted of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic and one ring aromatic. The reliability of Hypo1 was validated on the basis of cost analysis, test set, Fischer's randomization method and GH test method. The validated Hypo1 was used as a 3D search query to identify novel inhibitors. The screened molecules were further refined by employing ADMET, docking studies and visual inspection. Three compounds with novel scaffolds were selected as the most promising candidates for the designing of Mcl-1 antagonists. Finally, a 10 ns molecular dynamics simulation was carried out on the complex of receptor and the retrieved ligand to demonstrate that the binding mode was stable during the MD simulation.

• Bulletin of the Korean Chemical Society
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• v.28 no.3
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• pp.379-385
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• 2007

Receptor-oriented pharmacophore-based in silico screening is a powerful tool for rapidly screening large number of compounds for interactions with a given protein. Inhibition of the enzyme catechol-Omethyltransferase (COMT) offers a novel possibility for treating Parkinson's disease. Bisubstrate inhibitors of COMT containing the adenine of S-adenosylmethionine (SAM) and a catechol moiety are a new class of potent and selective inhibitor. In the present study, we used receptor-oriented pharmacophore-based in silico screening to examine the interactions between the active site of human COMT and bisubstrate inhibitors. We generated 20 pharmacophore maps, of which 4 maps reproduced the docking model of hCOMT and a bisubstrate inhibitor. Only one of these four, pharmacophore map I, effectively described the common features of a series of bisubstrate inhibitors. Pharmacophore map I consisted of one hydrogen bond acceptor (to Mg2+), three hydrogen bond donors (to Glu199, Glu90, and Gln120), and one hydrophobic feature (an active site region surrounded by several aromatic and hydrophobic residues). This map represented the most essential pharmacophore for explaining interactions between hCOMT and a bisubstrate inhibitor. These results revealed a pharmacophore that should help in the development of new drugs for treating Parkinson's disease.

• Transactions of the Korean hydrogen and new energy society
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• v.14 no.3
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• pp.247-257
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• 2003

To investigate the effect of preparing condition on the physical properties of carbon nanotubes suitable for optical applications, carbon nanotubes were synthesized by thermal chemical vapor deposition using Ni particles as a catalyst on stainless steel substrate and acetylene as a reactant gas. To examine the physical and optical properties, SEM, TEM, Ram an, UV-visible, and photoluminescence spectroscopy were used. The physical properties of carbon nanotubes such as diameter, degree of growth density and morphology were closely related to such experimental conditions as Ni particle size, growing pressure, and etching condit on of Ni particles, it appeared from the light absorbance and photoluminescence spectra of carbon nanotube mixture prepared with an addition of a photopolymer, P3HT(Poly(3-hexylthIop hene)) that carbon nanotube could do a role as a kind of electron acceptor for solar cell application.