• Bulletin of the Korean Chemical Society
• /
• 제35권5호
• /
• pp.1403-1408
• /
• 2014

The cycloaddition reactions of the N-heterocyclic carbene boryl azide with methyl acrylate, butenone, and hexafluoropropene have been investigated theoretically. Solvent effects on these reactions have been explored by calculation that included a polarizable continuum model (PCM) for the solvent (C6H6). The title reaction could produce 4- and 5-substituted 1,2,3-triazolines, respectively. The reaction systems have the higher chemical reactivity with the low barriers and could be favored. Yet the smaller differences have been found to occur in energetics, and the cycloaddition reactions occur for s-trans conformations over s-cis conformations. The calculations indicated that the cycloaddition reaction of the alkenes have certain regioselectivity.

• 한국대기환경학회지
• /
• 제17권2호
• /
• pp.169-177
• /
• 2001

The concentrations of ambient volatile organic compounds (VOC) were investigated from the Kwangju area. A total number of sixty six sample were collected and analyzed during day/night periods from June to September 1999. Each of the canister sample ws analyzed for alkane and aromatic compounds using a GC/MSD sys-tem. The concentration of VOC in mean day/night time, when compared, was in the order: toluene(16%)> isobu-tane(14%)= acethylene(14%)> propane(12%)> ethane(11%)> butane(9%). The VOC concentrations were gene-rally higher during the daytime than the nighttime. The VOC with light weight(such as an alkane group, $C_2$-C(suh)5) showed generally higher concentrations during day/nighttime than the VOC with heavy weight (such as an aromatic group). High correlations were among the VOC emitted from the similar sources.

• Advances in environmental research
• /
• 제1권4호
• /
• pp.257-276
• /
• 2012

QSAR models for chlorinated alkenes were developed between $E_{HOMO}$ and their chlorine and carbon content. The aim is to provide valid QSAR model which is statistically validated for $E_{LUMO}$ prediction. Different molecular descriptors, $N_{Cl}$, $N_C$ and $E_{HOMO}$ have been used to take into account relevant information provided by molecular features and physicochemical properties. The best model were selected using Partial Least Square (PLS) and Multiple Linear Regression (MLR) led to models with satisfactory predictive ability for a data set of 15 chlorinated alkene compounds.

• 한국대기환경학회지
• /
• 제14권2호
• /
• pp.153-160
• /
• 1998

The concentrations of volatile organic compounds (VOCs) in the atmosphere were measured from the Yochon Industrial Estate and compared with those from Tongkwangyang and Seoul. The first important phenomenon observed in the air of Yochon was high concentrations of alkenes and in particular, ethylene and propene. For most dominant species, their means and standard deviations were high simultaneously. Concentrations of several major aliphatic species exhibited a similar pattern of diurnal variation, however, with different species combination on each day. Concentrations of several hazardous aromatic species also exhibited a similar pattern of diurnal variation on the same day, which was different from that observed in the diurnal variation of major aliphatic species. It was interpreted that some species were intermittently released from relevant processes. It was also understood that high concentrations and variations of VOC species in Yochon were localized and not related to high average concentrations of ozone in Yochon and Tongkwangyang areas.

• 약학회지
• /
• 제35권4호
• /
• pp.283-287
• /
• 1991

Seven derivatives of 2,3-alkyl substituted N-cyanoaziridine were stereoselectively prepared from alkyl substituted alkenes and cyanamide. NMR spectral property and conformation of N-cyanoaziridine were analysed. Protons(3.34 ppm) at 2,3 position of N-cyanoaziridines are significantly deshielded in case of cyclopentyl fused N-cyanoaziridine. These protons are getting more anisotropically shielded with increasing the fused carbocycle size of N-cyanoaziridine. Therefore chemical shift for these protons are upfield shifted to 2.80 ppm in case of cyclooctyl fused N-cyanoaziridine. Their ED$_{50}$ values aganist L$_{1210}$, cell in vitro were evaluated as 0.5~8.0 $\mu$g/ml. Conformation of carbocycle of fused N-cyanoaziridine is more important to their cytotoxicity than the increment of the strain energy of 3-membered ring.

• 한국식품과학회지
• /
• 제25권5호
• /
• pp.494-501
• /
• 1993

The volatile flavor components of traditional and commercial kochujang were collected by simultaneous steam distillation-extraction (SDE) method. Essential oils were analyzed by gas chromatography (GC) and combined gas chromatography-mass spectrometry (GC/MS). Tested kochujang included Sunchang kochujang prepared with glutinous rice, Boeun kochujang prepared with barley, Sachun kochujang prepared with wheat and commercial kochujang. One hundred and twelve volatile flavor components which included 30 esters, 15 alcohols, 14 aldehydes, 13 acids, 9 ketones, 7 alkenes, 6 phenols, 3 alkanes, 3 pyrazines, 2 benzenes and 2 furans were identified. The major volatile compounds in traditional and commercial kochujang were 2-methyl propanal and ethanol, which represented $21{\sim}36%\;and\;2{\sim}44%$ of total GC peak area, respectively.

• Journal of Applied Biological Chemistry
• /
• 제50권3호
• /
• pp.120-126
• /
• 2007

Volatile components in red bean (Vigna angularis) were investigated. Extracts prepared by simultaneous steam distillation and solvent extraction were analyzed by gas chromatography/mass spectrometry. One hundred and forty-two components including alkanes/alkenes (17), aromatics (5), furans (15), miscellaneous compounds (2), other nitrogen-containing compounds (11), aldehydes (11), naphthalenes (11), alcohols (34), ketones (23), sulfur-containing compounds (5) and esters (8) were identified. Some of these components, e.g. hexanal, were known to contribute to the "beany" odor in other beans. Due to the presence of such odor, red beans may not be acceptable to some consumers.

• Bulletin of the Korean Chemical Society
• /
• 제18권8호
• /
• pp.824-827
• /
• 1997

Bis(ethylene)rhodium(Ⅰ) chloride dimer reacted with vinylcyclopropane to give σ,η3-allylrhodium(Ⅲ) complex 3. Complex 3 underwent C-C bond cleavage of 8-quinolinyl ethyl ketone 11, to form η3-1,3-dimethylallylrhodium(Ⅲ) complex 8, which was reductively eliminated by trimethyl phosphite to give 8-quinolinyl-1-methylbut-2-enyl ketone (10). More sterically hindered 8-quinolinyl alkyl ketones were allowed to react with complex 3 to afford corresponding alkenes as well as a mixture of complex 8 and η3-1-ethylallyl rhodium(Ⅲ) complex 19, identified as 10 and 8-quinolinyl-pent-2-enyl ketone (20) after reductive elimination. 8-Quinolinyl alkyl ketone bearing a sterically hindered alkyl group showed less reactivity for C-C bond cleavage and higher 20/10 ratio compared with those having a less sterically hindered alkyl group, such as 8-quinolinyl ethyl ketone (11).

• Bulletin of the Korean Chemical Society
• /
• 제17권7호
• /
• pp.625-630
• /
• 1996

The cobalt-substituted polyoxotungstate [(CoPW11O39)5-] has been used as a catalyst in olefin epoxidation and alkane hydroxylation reactions. The epoxidation of olefins by iodosylbenzene in CH3CN yielded epoxides predominantly with trace amounts of allylic oxidation products. cis-Stilbene was streoselectively oxidized to cis-stilbene oxide with small amounts of trans-stilbene oxide and benzaldehyde formation. The epoxidation of carbamazepine (CBZ) by potassium monopersulfate in aqueous solution gave the corresponding CBZ 10,11-oxide product. Other transition metal-substituted polyoxotungstates (M=Mn2+, Fe2+, Ni2+, and Cu2+) were inactive in the CBZ epoxidation reaction. The cobalt-substituted polyoxotungstate also catalyzed the oxidation of alkanes with m-chloroperbenzoic acid to give the corresponding alcohols and ketones. The presence of CH2Br2 in the hydroxylation of cyclohexane afforded the formation of bromocyclohexane, suggesting the participation of cyclohexyl radical. In the 18O-labeled water experiment, there was no incorporation of 18O into the cyclohexanol product when the hydroxylation of cyclohexane by MCPBA was carried out in the presence of H218O. Some mechanistic aspects are discussed as well.

• Bulletin of the Korean Chemical Society
• /
• 제16권3호
• /
• pp.226-232
• /
• 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.