• Bulletin of the Korean Chemical Society
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• v.34 no.7
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• pp.2051-2055
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• 2013

Existing theoretical calculations predict that infrared spectra of the two most fundamental reactive carbo-ions, methyl cation $CH{_3}^+$ with $D_{3h}$ symmetry and protonated methyl cation $CH{_5}^+$ with $C_s(I)$, $C_s(II)$, and $C_{2v}$ symmetries, appear together in the 7-${\mu}m$ region corresponding to the C-H bending modes. Vibrational band profiles of $CH{_3}^+$ and $CH{_5}^+$ have been compared by ab initio calculation methods that use the basis sets of MP2/aug-cc-pVTZ and CCSD(T)/cc-pVTZ. Our results indicate that the bands of rotation-vibration transitions of $CH{_3}^+$ and $CH{_5}^+$ should overlap not only in the 3-${\mu}m$ region corresponding to the C-H stretching modes but also in the 7-${\mu}m$ region corresponding to the C-H bending modes. Five band intensities of $CH{_5}^+$ among fifteen vibrational transitions between 6 and 8 ${\mu}m$ region are stronger than those of the ${\nu}_2$ and ${\nu}_4$ bands in $CH{_3}^+$. Ultimate near degeneracy of the two bending vibrations ${\nu}_2$ and ${\nu}_4$ of $CH{_3}^+$along with the stronger intensities of $CH{_5}^+$ in the three hydrogen scrambling structures may cause extreme complications in the analysis of the high-resolution carbo-ion spectra in the 7-${\mu}m$ region.

• Bulletin of the Korean Chemical Society
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• v.23 no.6
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• pp.811-817
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• 2002

Gibbs ensemble Monte Carlo simulations were performed to calculate the vapor-liquid coexistence properties for the binary mixtures $CO_2/CH_3OH$, $CO_2/C_2H_5OH$, and $CO_2/CH_3CH_2CH_2OH.$ The configurational bias Monte Carlo method was used in the simulation of alcohol. Density of the mixture, composition of the mixture, the pressure-composition diagram, and the radial distribution function were calculated at vapor-liquid equilibrium. The composition and the density of both vapor and liquid from simulation agree considerably well with the experimental values over a wide range of pressures. The radial distribution functions in the liquid mixtures show that $CO_2$ molecules interact more stogly with methyl group than methylene group of $C_2H_5OH$ and $CH_3CH_2CH_2OH$ due to the steric effects of the alcohol molecules.

• Bulletin of the Korean Chemical Society
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• v.23 no.7
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• pp.953-956
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• 2002

Excess molar volumes (Vm E ) of binary liquid mixtures: xC6H5CH3 + (1-x1)CH3CN or + (1-x1)C6H5NO2, or + (1-x1)C2H5NO2 have been determined as a function of mole fraction of C6H5CH3 (x) at a temperature of 303.15 K over a entire range of composition. The densities of the binary liquid mixtures were determined by pycnometrically. The VmE values of the mixtures have been found to be negative over the whole composition in order of C6H5CH3 + C6H5NO2, < C6H5CH3 + CH3CN, and < C6H5CH3 + C2H5NO2. The negative magnitude of VmE suggests the presence of intermolecular interaction in the three binary liquid mixtures.

• Korean Journal of Soil Science and Fertilizer
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• v.36 no.1
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• pp.41-49
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• 2003

Methane emission was measured in a rice paddy under different water management and organic amendments. Methane emission from planted chambers and unplanted chambers was monitored to evaluate the rice-mediated methane emission. In flooding methane emission from planted chambers with NPK, NPK(+P), was $0.174g\;CH_4\;m^{-2}\;d^{-1}$ while that from unplanted chambers with NPK, NPK(-P), was $0.046g\;CH_4\;m^{-2}\;d^{-1}$ Methane emission from planted chambers with rice straw compost amendment, RSC(+P), was $0.214g\;CH_4\;m^{-2}\;d^{-1}$, while that from unplanted chambers with rice straw compost amendment, RSC(-P), was $0.076g\;CH_4\;m^{-2}\;d^{-1}$. Methane emission from planted chambers with rice straw amendment in Fehruary, RS2(+P), was $0.328g\;CH_4\;m^{-2}\;d^{-1}$, while that from unplanted chambers with rice straw amendment in February, RS2(-P), was $0.1g\;CH_4\;m^{-2}\;d^{-1}$. Methane emission from planted chambers with rice straw amendment in May, RS5(+P), was $0.414g\;CH_4\;m^{-2}\;d^{-1}$, while that from unplanted chamhers with rice straw amendment in May, RS5(-P), was $0.187g\;CH_4\;m^{-2}\;d^{-1}$. In intermittent irrigation methane emission from NPK(+P) was $0.115g\;CH_4\;m^{-2}\;d^{-1}$, while that from NPK(-P) was $0.041g\;CH_4\;m^{-2}\;d^{-1}$. Methane emission from RSC(+P) was $0.137g\;CH_4\;m^{-2}\;d^{-1}$, while that from RSC(-P) was $0.06g\;CH_4\;m^{-2}\;d^{-1}$. Methane emission from RS2(+P) was $0.204g\;CH_4\;m^{-2}\;d^{-1}$, while that from RS2(-P) was $0.09g\;CH_4\;m^{-2}\;d^{-1}$. Methane emission from RS5(+P) was $0.273g\;CH_4\;m^{-2}\;d^{-1}$, while that from RS5(-P) was $0.13g\;CH_4\;m^{-2}\;d^{-1}$. Methane transport via rice plant under flooding for NPK plot, RSC plot, RS2 plot and RS5 plot was 73.6%, 64.5%, 69.5% and 54.8%, respectively, and mean was 65.6%. Methane transport via rice plants under intermittent irrigation for NPK plot, RSC plot, RS2 plot and RS5 plot was 64.3%, 59.2%, 55.9% and 52.4%, respectively, and mean was 58.0%.

• Bulletin of the Korean Chemical Society
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• v.34 no.5
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• pp.1361-1365
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• 2013

The smallest ketenimine and hydrogen cyanide N-methylide ($CH_2CNH$ and $CH_2NCH$) are provided from the argon/acetonitrile matrix samples exposed to radiation from laser ablation of transition-metals. New infrared bands are observed in addition to better determination of the vibrational characteristics for the previously reported bands, and the $^{13}C$ substituted isotopomers ($^{13}{CH_2}^{13}CNH$ and $^{13}CH_2N^{13}CH$) are also generated. Density functional frequency calculations and the D and $^{13}C$ isotopic shifts substantiate the vibrational assignments. $CH_2CNH$ is probably produced through single-step conversion of $CH_3CN$, whereas $CH_2NCH$ through two-step conversion via 2H-azirine. Inter-conversions between these two products evidently do not occur during photolysis and annealing.

• Journal of the Korean Chemical Society
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• v.39 no.3
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• pp.198-203
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• 1995

The Mo(V) $di-\mu-oxo$ type $(Mo_2O_4(H_2O)_2L)$ complexes $(L:\;C_3H_7CH(SCH_2COOH)_2,\;C_6H_5CH(SCH_2COOH)_2,\;CH_3OC_6H_4CH(SCH_2COOH)_2,\;C_5H_{10}C(SCH_2COOH)_2,\;C_3H_7C(CH_3)(SCH_2COOH)_2,\;C_3H_7CH(SCH_2CH_2COOH)_2,\;C_6H_5CH(SCH_2CH_2COOH)_2)$ have been prepared by the reaction of $[Mo_2O_4(H_2O)_6]^{2+}$ with a series of dithiodicarboxy ligands. These complexes are completed by two terminal oxygens arranged trans to one another and each ligand forms a chelate type between two molybdenum. In $Mo_2O_4(H_2O)_2L$, two $H_2O$ coordinated at trans site of terminal oxygens. The prepared complexes have been characterized by elemental analysis, infrared spectra, electronic spectra, and nuclear magnetic resonance spectra. In the potential range -0.00 V to -1.00 V at a scan rate of 20 $mVs^{-1}$, a cathodic peak at -0.50∼-0.58 V (vs. SCE) and an anodic peak at -0.40∼-0.43 V (vs. SCE) have been observed in aquous solution. The ratio of the cathodic to anodic current ($I_{pc}/I_{pa}$) is almost 1, we infer that redox is reversible reaction.

• Journal of the Korean Chemical Society
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• v.39 no.11
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• pp.856-862
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• 1995

The tungsten oxo-nitrosyl complexes (n-Bu4N)2[W5O12(NO)2{RC(NH2)NHO}2{RC(NH)NO}2] (R=(CH3)2CH, CH3CH2CH2, CH3SCH2) have been synthesized by the reactions of polyoxotungsten complex (n-Bu4N)2[W6O19] and tungsten dinitrosyl monomeric complex [W(NO)2(acac)(CH3CN)2](BF4) with butylamidoxime derivatives. The prepared complexes have been characterized by elemental analysis, infrared, UV-visible, 1H NMR and 13C NMR spectroscopy. The pentanuclear species was formed by the interaction of the electron-withdrawing {W(NO)2}2+ unit between the two dinuclear tungsten {W2O5}2+ cores. We can estimate to exist large proton interactions viewed from the four doublet in 1H NMR spectrum of (n-Bu4N)2[W5O12(NO)2{(CH3)2CHC(NH2)NHO}2{(CH3)2CHC(NH)NO}2]. We also drew informations of the two different coordination mode and symmetry of the complexes because two ligands appear in 13C NMR spectra instead of four. The {W(NO)2}2+ unit has been cis-form and C2v symmetry in geometric structure.

• Bulletin of the Korean Chemical Society
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• v.20 no.5
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• pp.535-538
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• 1999

Five coordinated water-soluble iridium(l) complex, IrH(CO)(TPPTS)3 (1) (TPPTS = P(m-C6H4SO3Na)3-xH2O) has been prepared from the reaction of IrCl3·3H2O with TPPTS and HCHO in H2O/EtOH solution. Complex 1 catalyzes the hydration of nitrites (RC ≡ N, R = CH3, CICH2, CH3(CH2)4, Ph) in aqueous solution to give the corresponding amides (RCONH2) at 100℃. The hydration of unsaturated nitrites (R'C ≡ N, R'=CH3CH=CH, CH3OCH=CH, trans-PhCH=CH, CH2=C(CH3)) takes place regioselectively on-C ≡ N group to give unsaturated amides (R'CONH2) leaving the olefinic group intact. The yields of the amides seem to be depending on the electrophilicity of the carbon of nitrile: The more the electron withdrawing ability of the substituents on nitrites, the more amides are obtained. The hydration of dinitriles (NC-R-CN, R=(CH2)4, (CH2)6) with complex 1 initially gives mono-hydration products (NC-R-CONH2) which are slowly hydrated further to give dihydration products (H2NCO-R-CONH2). The hydration of 1,4-dicyanobutane has been found to be somewhat faster than that of 1,6-dicyanohexane.

• Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
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• v.14 no.3
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• pp.38-42
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• 2000

Plasma polymerized thin films were manufactured inter-electrode coupled plasma polymerization apparatus. The deposition rate reached its maximum between 40[W] and 100[W]. In the ESCA analysis, peaks revealing -CH2, -CH, -C- were present at 285.4 and 285.5[eV] respectively. The C=O peak at 532.8[eV] and the C-O peak at 533.8[eV], which were grouped with an unignorable amount of oxygen were conformed. In ESR analysis, the curve revealing strong amplification was in saturation, which was affected by weak power. This is considered as a -CH-Ch=Ch- structure containing the Allyl group. The relative permittivity of the plasma polymerized thin films was about 3.5 at a frequency of 100[Hz]∼200[kHz]. The dissipation factor showed allow value of 0.008.

• Journal of the Korean Magnetics Society
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• v.6 no.3
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• pp.151-157
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• 1996

Magnetic properties and microstructures of FeTaNC thin films, which were deposited by magnetron reactive sputtering rrethod, were investigated as a function of $CH_{4}$ and $N_{2}$ gas partial pressures. Magnetic properties of FeTaNC films depended on total reactive gas pressure as well as $CH_{4}/N_{2}$ pressure ratios. For reactive gas partial pressures of 5~10 %, optimum magnetic properties were observed in the FeTaNC films with proper $CH_{4}/N_{2}$ ratio. On the other hand, at 15% of gas partial pressure, FeTaN and FeTaC films showed superior properties to FeTaNC films. Above 15%, the magnetic properties of films rapidly degraded due to an excess incorporation of C and/or N atoms. Excellent soft magnetic properties of 17 kG of Bs, 0.3 Oe of He, and 4000 of $\mu'$(at 5 MHz) were obtained in the FeTaNC films. High permeabilities of FeTaNC films could be explained by the Fe lattice distortion caused by N atoms, hence reduction of magnetic anisotopy. While precipitated TaN and TaC particles effectively supress the growth of $\alpha-Fe$ grains leading to a good soft magentic properties, FeN and FeC phases such as $Fe_3N$, $Fe_4N$, FexC have detrimental effects.