• Journal of the Korean Chemical Society
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• v.61 no.6
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• pp.328-338
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• 2017

The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of $H_2O_3-H_2O$ cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.

• Journal of the Korean Chemical Society
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• v.59 no.5
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• pp.387-396
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• 2015

The DFT and ab initio calculations have been performed to elucidate hydrogen interaction of HOOO-(H₂O)_n (n=1~5) clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The trans conformer of HOOO monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T) level of theory. For HOOO-(H₂O)_n clusters, the geometries are optimized at B3LYP/aug-cc-pVTZ and CAM-B3LYP/aug-cc-pVTZ levels of theory. The binding energy of HOOO-H₂O cluster is predicted to be 6.05 kcal/mol at the MP2//CAM-B3LYP/ aug-cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. The average binding energy per H₂O is increased according to adding a H₂O moiety in HOOO-(H₂O)_n clusters up to 7.2 kcal/mol for n=5.

• Journal of the Korean Chemical Society
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• v.59 no.2
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• pp.117-124
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• 2015

The DFT and ab initio calculations have been performed to elucidate hydrogen interaction of hydrogen polyoxide dimers, $H_2O_n-H_2O_m$ (n=1-4, m=1-4). The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The higher-order correlation effect were discussed to compare MP2 result with CCSD(T) single point energy. The binding energies were corrected for the zero-point vibrational energy (ZPVE) and basis set superposition errors (BSSE). The largest binding energy predicted at the CCSD(T)/cc-pVTZ level of theory is 8.18 kcal/mol for $H_2O_4-H_2O_3$ and the binding energy of water dimer is predicted to be 3.00 kcal/mol.

• Applied Chemistry for Engineering
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• v.26 no.4
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• pp.515-519
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• 2015

Complexes composed of hydrogen tetrachloroaurate (III) trihydrate ($HAuCl_4{\cdot}3H_2O$) and DNA were first formed for the synthesis of gold nanoparticle using a DNA template, which were validated using UV-Vis spectroscopy. The morphology of complexes were also characterized by scanning electron microscopy (SEM). DNA-mediated gold nanoparticles were synthesized by the chemical reduction of DNA-Au(III) complexes using hydrazine ($N_2H_4$) and sodium borohydride ($NaBH_4$) as reducing agents. The effects of reducing agent types and their concentration on the formation of gold nanoparticles were investigated. The results showed that hydarazine was the most effective for the reduction of DNA-Au(III) complex. The DNA-mediated gold nanoparticles were characterized SEM, particle size analyzer (PSA), and transmission electron microscopy (TEM). Gold nanoparticles with 55~80 nm in diameter were formed by the aggregation of smaller gold nanoparticles (~nm), which was confirmed in the DNA matrix.

• Journal of Life Science
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• v.31 no.6
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• pp.559-567
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• 2021

This study compared the nutritional characteristics and antioxidant effects of sea mustards sourced from five different areas (Barammaegi, Gultongmeori, Chanmulgae, Johongtaek, and Goraedeung) in Taejongdae, Youngdo, Busan. The contents of total flavonoids and phenols and fatty acid composition were measured. To evaluate their antioxidant effects, 1,1-diphenyl-2-picrylhydrazyl (DPPH) and 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays were used. Acetone/methylene chloride (A+M) extracts from all the sea mustards contained higher amounts of total flavonoids and phenols than methanol (MeOH) extracts. Among the sea mustards obtained from the different areas, the total flavonoid and total phenolic content of the A+M extract of the sea mustard from Gultongmeori was 1.44±0.04 mg/g and 1.72±0.06 mg/g, respectively. In terms of the fatty acid composition, the Gultongmeori sea mustard had higher percentages of total n-6, total n-3, eicosapentaenoic acid (EPA, 20:5n-3), and docosahexaenoic acid (DHA, 22:6n-3) than the sea mustards from the other areas. The A+M extract of the sea mustard from Gultongmeori was more effective in terms of scavenging free radicals as compared with that of the other sea mustards, as assessed by the DPPH and ABTS assays (p<0.05). In a 120-minute reactive oxygen species (ROS) production assay, all the extracts tested decreased cellular ROS production induced by H₂O₂ compared to that produced by exposure to an extract-free control (p<0.05). The extracts from Barammaegi and Gultongmeori had a greater inhibitory effect on cellular ROS production. These results indicated that the antioxidant effects of sea mustards might be associated with a higher amount of flavonoids and phenols. This study suggests that food-processed products from sea mustard can be developed as functional foods for promoting health in the local population.