• Bulletin of the Korean Chemical Society
• /
• v.3 no.2
• /
• pp.50-55
• /
• 1982

A study of small water clusters composed of two to seven molecules has been performed by using the revised empirical potential function for conformational analysis (REPFCA). Various structures of clusters have been investigated and the relative probability of cluster per molecule is discussed. In general, cyclic structures of water clusters are more favorable than open structures. It is found that cyclic pentamer is the most favorable unit structure in the water cluster.

• Bulletin of the Korean Chemical Society
• /
• v.13 no.5
• /
• pp.504-507
• /
• 1992

fac-RuH(NO)(ttp) is fluxional in the range between 180 K and 303 K. The structures involved in this fluxional process are found to be a mixture of two square pyramids and a trigonal bipyramid from the low temperature NMR spectra and the line shape analysis using DNMR 3 program and the activation parameters of this process were determined by using the simulated data. The mechanism of this fluxional process is proposed to be a pathway known as Turnstile Rotation.

• Bulletin of the Korean Chemical Society
• /
• v.17 no.6
• /
• pp.525-528
• /
• 1996

Seven cali[4]arenes, having two different substituents in AAAB or AABB pattern at the upper rim of calix were synthesized by fragmentation condensation reaction of p-substituted phenol trimer (AAA) with 2,6-bishydroxymethylated 4-substituted phenol (B) or that of dimer (AA) with 2,2'-bishydroxymethylated dimer (BB). An equimolar mixture of the coupling components (trimer and monomer or dimer and dimer) was refluxed in dioxane in the presence of TiCl4to afford calix[4]arene 6 and 7 in 15-38% yield. The structure of calix[4]arenes was confirmed by elemental analysis and the 1H/13C NMR spectroscopy.

• Bulletin of the Korean Chemical Society
• /
• v.10 no.6
• /
• pp.554-559
• /
• 1989

The electronic structure, conformational preferences, and rotational barriers have been studied for transition metal indenyl allyl complexes by means of extended Huckel calculations. After geometrical optimization the exo conformation of allyl moiety is favored over the endo. The rotational barrier of indenyl ring in (Indenyl)Mo(CO)_2(Allyl)$ is computed to be 3.8 kcal/mol. Population analysis is applied to account for the conformational preferences and rotational barriers. A series of substituted allyl complexes has been also optimized. It shows steric hindrance plays a crucial role in setting the allyl orientation.

• Journal of the Korean Chemical Society
• /
• v.62 no.2
• /
• pp.79-86
• /
• 2018

This study reported the adsorption of Cu(II) ions onto activated carbon prepared from Myristica Fragrans shell (MFS AC) over independent variables of contact time, activating chemical (NaOH) concentration, initial adsorbate concentration, initial pH of adsorbate solution and adsorption temperature. The MFS AC structure, morphology and total surface area were characterized by FTIR, SEM and BET techniques, respectively. The Cu(II) ions adsorption on the MFS AC (activated using 0.5 M NaOH) fitted best to Freundlich adsorption isotherm (FAI), and the FAI constant obtained was 0.845 L/g at $30^{\circ}C$ and pH 4.5. It followed the pseudo first order of adsorption kinetic (PFOAK) model, and the PFOAK based adsorption capacity was 107.65 mg/g. Thermodynamic study confirmed the Cu(II) ions adsorption should be exothermic and non-spontaneous process, physical adsorption should be taken place. The total surface area and pore volume based on BET analysis was $99.85m^2/g$ and 0.086 cc/g, respectively.

• Bulletin of the Korean Chemical Society
• /
• v.30 no.2
• /
• pp.389-396
• /
• 2009

MFI structural zeolite (ZSM-5 or Sililcalite) was treated with HF solution to introduce mesoporous channels in the microporous crystals. Inner mesopore size could be controlled from 2.5 to 3.5 nm by changing the concentration of HF solution. The pore structure of HF-treated MFI zeolite was studied by instrumental analysis. The active Co (III) salen complex monomers were successfully anchored non-covalently on the surfaces of mesoporous MFI-type zeolite. These heterogeneous catalysts could be applied in asymmetric ring opening of terminal epoxides by phenol derivatives. It showed very high enantioselectivity and yield up to 95% in the catalytic synthesis of optically active $\alpha$-aryloxy alcohol compounds.

• Bulletin of the Korean Chemical Society
• /
• v.24 no.7
• /
• pp.981-985
• /
• 2003

Fluorine-19 NMR solution measurements have been made for various phenyl-fluorinated iron porphyrin complexes. Large chemical shifts for phenyl fluorine signals of iron(III) and iron(II) are observed, and these signals are sensitive to electronic structure. The chemical shift differences in ortho-phenyl fluorine signals between high-spin ferric and low-spin ferric tetrakis(pentafluorophenyl)porphyrins are approximately 40 ppm, whereas the differences are approximately 7 ppm between high- and low-spin states of ferrous tetrakis(pentafluorophenyl)porphyrin complexes. Analysis of fluorine-19 isotropic shifts for the iron(III) tetrakis(pentafluorophenyl) porphyrin using fluorine-19 NMR indicates there is a sizable contact contribution at the ortho-phenyl fluorine ring position. Large phenyl fluorine-19 NMR chemical shift values, which are sensitive to the oxidation and spin states, can be utilized for identification of the solution electronic structures of iron(III) and iron(II) porphyrin complexes.

• Korean Journal of Chemical Engineering
• /
• v.35 no.12
• /
• pp.2379-2383
• /
• 2018

We report a facile one-pot aqueous-phase synthesis of PdAu bimetallic nanoparticles with different Pd/Au ratio. The synthesis was conducted by co-reduction of Pd and Au precursor using ascorbic acid as a reducing agent and in the presence of polyallylamine hydrochloride (PAH). By high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) and energy-dispersive X-ray spectrometry (EDS) analyses, we found that the synthesized nanoparticles had an onion-like core/shell/shell/shell structure with Au-rich core, Pd-rich shell, Au-rich shell, and Pd shell, respectively. We also investigated the catalytic performance of the synthesized PdAu nanoparticles toward hydrogen peroxide generation reaction.

• Korean Journal of Chemical Engineering
• /
• v.35 no.12
• /
• pp.2365-2378
• /
• 2018

We investigated the correlation between vanadium surface density and VOx structure species in the selective catalytic reduction of NOx by $NH_3$. The properties of the $VOx/TiO_2$ catalysts were investigated using physicochemical measurements, including BET, XRD, Raman spectroscopy, FE-TEM, UV-visible DRS, $NH_3-TPD$, $H_2-TPR$, $O_2-On/Off$. Catalysts were prepared using the wet impregnation method by supporting 1.0-3.0 wt% vanadium on $TiO_2$ thermally treated at various calcination temperatures. Through the above analysis, we found that VOx surface density was $3.4VOx/nm^2$, and the optimal V loading amounts were 2.0-2.5 wt% and the specific surface area was $65-80m^2/g$. In addition, it was confirmed that the optimal VOx surface density and formation of vanadium structure species correlated with the reaction activity depending on the V loading amounts and the specific surface area size.

• Bulletin of the Korean Chemical Society
• /
• v.18 no.7
• /
• pp.743-749
• /
• 1997

Local structure refinement of the BaFe1-xSnxO3-y system (x=0.00-0.50) has been carried out with Fe K-edge x-ray absorpion spectroscopic studies. It is found out that the Fe ions are placed in two different symmetric sites such as tetrahedral and octahedral sites in the compounds by comparison with Fe K-edge x-ray absorption near edge structure (XANES) spectrum of the γ-Fe2O3 compound as a reference. Small absorption peaks of dipole-forbiden transitions appear at a pre-edge region of 7111 eV due to the existence of Fe ions in the tetrahedral and octahedral sites. The peak intensity decreases with the substitution amount of Sn ion. Three different absorption peaks of 1s→4p dipole-allowed transition appear on the energy region between 7123 and 7131 eV. The peaks correspond to 1s→4p main transition of Fe ions in tetrahedral and octahedral sites and 1s→4p transition followed by the shakedown process of ligand to metal charge transfer. The bond distances between Fe ions in the tetrahedral site and nearest neighboring oxygen atom (Fe-4O), and those in octahedral site (Fe-6O) are determined with the extended x-ray absorption fine structure (EXAFS) analysis. Two different interatomic distances increase with the substitution amount of Sn ion and also the bond lengths of Fe-4O are shorter than those of Fe-6O in all compounds.