• Bulletin of the Korean Chemical Society
• /
• v.32 no.7
• /
• pp.2358-2368
• /
• 2011

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, employing the B3LYP method and the LANL2DZ, 6-31G$^*$(LANL2DZ for Tc), 6-31G$^*$(cc-pVDZ-pp for Tc) and DGDZVP basis sets, have been performed to investigate the electronic structures and absorption spectra of the technetium-99m-labeled methylenediphosphonate ($^{99m}Tc$-MDP) complex of the simplest diphosphonate ligand. The bonding situations and natural bond orbital compositions were studied by the Mulliken population analysis (MPA) and natural bond orbital (NBO) analysis. The results indicate that the ${\sigma}$ and ${\pi}$ contributions to the Tc-O bonds are strongly polarized towards the oxygen atoms and the ionic contribution to the Tc-O bonding is larger than the covalent contribution. The electronic transitions investigated by TDDFT calculations and molecular orbital analyses show that the origin of all absorption bands is ascribed to the ligand-to-metal charge transfer (LMCT) character. The solvent effect on the electronic structures and absorption spectra has also been studied by performing DFT and TDDFT calculations at the B3LYP/6-31G$^*$(cc-pVDZ-pp for Tc) level with the integral equation formalism polarized continuum model (IEFPCM) in different media. It is found that the absorption spectra display blue shift in different extents with the increase of solvent polarity.

• Journal of Ginseng Research
• /
• v.44 no.5
• /
• pp.680-689
• /
• 2020

Background: Peptides have diverse and important physiological roles in plants and are ideal markers for species identification. It is unclear whether there are specific peptides in Panax quinquefolius L. (PQ). The aims of this study were to identify Quinetides, a series of diverse posttranslational modified native peptides of the ribonuclease-like storage protein (ginseng major protein), from PQ to explore novel peptide markers and develop a new method to distinguish PQ from Panax ginseng. Methods: We used different fragmentation modes in the LTQ Orbitrap analysis to identify the enriched Quinetide targets of PQ, and we discovered Quinetide markers of PQ and P. ginseng using ultrahigh-performance liquid chromatography-quadrupole time-of-flight mass spectrometry analysis. These "peptide markers" were validated by simultaneously monitoring Rf and F11 as standard ginsenosides. Results: We discovered 100 Quinetides of PQ with various post-translational modifications (PTMs), including a series of glycopeptides, all of which originated from the protein ginseng major protein. We effectively distinguished PQ from P. ginseng using new "peptide markers." Four unique peptides (Quinetides TP6 and TP7 as markers of PQ and Quinetides TP8 and TP9 as markers of P. ginseng) and their associated glycosylation products were discovered in PQ and P. ginseng. Conclusion: We provide specific information on PQ peptides and propose the clinical application of peptide markers to distinguish PQ from P. ginseng.

• Environmental Analysis Health and Toxicology
• /
• v.30 no.sup
• /
• pp.7.1-7.10
• /
• 2015

Objectives For successful adoption of legislation controlling registration and assessment of chemical substances, it is important to obtain sufficient toxicological experimental evidence and other related information. It is also essential to obtain a sufficient number of predicted risk and toxicity results. Particularly, methods used in predicting toxicities of chemical substances during acquisition of required data, ultimately become an economic method for future dealings with new substances. Although the need for such methods is gradually increasing, the-required information about reliability and applicability range has not been systematically provided. Methods There are various representative environmental and human toxicity models based on quantitative structure-activity relationships (QSAR). Here, we secured the 10 representative QSAR-based prediction models and its information that can make predictions about substances that are expected to be regulated. We used models that predict and confirm usability of the information expected to be collected and submitted according to the legislation. After collecting and evaluating each predictive model and relevant data, we prepared methods quantifying the scientific validity and reliability, which are essential conditions for using predictive models. Results We calculated predicted values for the models. Furthermore, we deduced and compared adequacies of the models using the Alternative non-testing method assessed for Registration, Evaluation, Authorization, and Restriction of Chemicals Substances scoring system, and deduced the applicability domains for each model. Additionally, we calculated and compared inclusion rates of substances expected to be regulated, to confirm the applicability. Conclusions We evaluated and compared the data, adequacy, and applicability of our selected QSAR-based toxicity prediction models, and included them in a database. Based on this data, we aimed to construct a system that can be used with predicted toxicity results. Furthermore, by presenting the suitability of individual predicted results, we aimed to provide a foundation that could be used in actual assessments and regulations.

• Bulletin of the Korean Chemical Society
• /
• v.29 no.2
• /
• pp.450-462
• /
• 2008

The physical chemistry (PC) articles published in the Bulletin of the Korean Chemical Society (BKCS) from 2003 to 2007 are surveyed, and in-depth content analysis was conducted to classify the PC articles into 12 topics used in The Journal of Physical Chemistry (JPC). The PC articles published in the Journal of the American Chemical Society (JACS) in 2007 are also surveyed. The extensive summary of all PC articles in BKCS for the last five years reveals the current trend of physical chemistry research in Korea. The comparison study with the JACS shows that the proportion of PC articles among all articles published in BKCS (16%) is slightly higher than that of JACS (11%), and the non-Korean authorship ratio of BKCS (12%) is very low compared with the non-US authorship of JACS (52%). From the comparison study with articles published in JPC in 2007, it is found that BKCS disseminates various topics of physical chemistry researches adequately. In particular, BKCS most frequently published PC articles in molecular structure and spectroscopy topics, whereas JPC published surface chemistry and nano-chemistry articles most frequently. It is concluded that BKCS should publish more articles to be a leading journal, and it is suggested that the SCI impact factor of BKCS must be increased by improving the electronic version of BKCS.

• Proceedings of the Korean Society For Composite Materials Conference
• /
• 2003.04a
• /
• pp.180-183
• /
• 2003

In this work. a potential inexpensive epoxy resin. epoxidized soybean oil (ESO) was synthesized and applied as a toughening agent for 4.4'-tetradiglycidyl diaminodiphenyl methane (TGDDM). The chemical structure of ESO was characterized by FT-IR, $^1H NMR, and ^{13}C NMR$ spectroscopy. The curing behaviors. thermal stabilities. fracture toughness. and flexural strength of TGDDM/ESO blend systems were investigated by using the dynamic DSC. thermogravimetric analysis (TGA). and flexural tests. The thermal stabilities of TGDDM/ESO blend systems were decreased with increasing ESO contents. whereas the critical stress intensity factor ($K_{IC}$) and flexural strength ($\sigma_f$) were increased with ESO contents up to 10 wt% ESO.

• Korean Journal of Pharmacognosy
• /
• v.11 no.3_4 s.43
• /
• pp.153-162
• /
• 1980

1) The hydroxy-substitution in the simple phenolic compounds follows an additivity rule in the chemical shifts of their aromatic carbon atoms. In para-and ortho-effects is a good agreement between calculated and measured values, but the meta-effect is not certain. 2) The additivity rule was applied to assign the chemical shifts of catechins. 3) The nuclear overhauser effect was applied to assign the chemical shifts of C-8 and C-6 atoms of catechins and their polymer. The signal of C-8 is lower in intensity and appear in lower field than C-6. 4) The results of the NOE were applied to determine the bonding positions of catechin units in the catechin dimer and trimer. The bonding positions are C-8a and C-8b atoms of the second and third catechin units. 5) It was tried to determine the conformation of the catechin dimer and trimer by analysing the signal shapes of C-3' and C-4' atoms in the catechol moieties. The catechol moieties lie in opposite side in the dimer and trimer structure. A combined analysis of $^{13}C-and\;^1H-NMR$ results lead to the suggestion that such a catechin polymer is a zigzag planar form.

• Korean Membrane Journal
• /
• v.1 no.1
• /
• pp.50-58
• /
• 1999

Symmetric asymmetric and composite perfluoropolymer membranes made with HYFLON AD have been prepared and evaluated. Porous and non porous symmetric membranes have been prepared by solvent evaporation with various processing conditions. Non-contact atomic force microscopy (AFM) was used to investigate the membrane morphology in air. Analysis of the images gave quantitative imformation on the surface pore strcture in particular on the pore size distributin. Possible useful uses of porous membranes are envisaged in the field of gas-liquid separations such as membrane contactors (MSc) Molecular Dynamics(MD) simulations structure of HYFLON AD 60X copolymer supporting these results are also reported. Amorphous perfluoropolymer membranes appears to be ideal other than in MCs when separation processes have to be performed in hostile environments i.e. high temperatures and aggressive non-aqueous media such as chemicals and solvents. In these cases HYFLON AD mem-branes can exploit the outstanding resistance of perfluoropolymers.

• Journal of Surface Science and Engineering
• /
• v.26 no.6
• /
• pp.334-340
• /
• 1993

The physico-chemical properties and characteristics after thermal treatment of natural zeolite from Kampo area were studied. The physico-chemical properties of natural zeolite were studied by investigating chemical composition, x-ray diffraction pattern(XRD), scanning electronic microscope(SEM), infrared spec-tra(IR), thermal analysis(TA), and cation exchange capacity(C.E.C.), and the characteristics of natural zeo-lite after thermal treatment from $400^{\circ}C$ to $900^{\circ}C$ were compared with the natural zeolite. This study showed that clinoptilolite was the predominant costituent in natural zeolite, and the natural zeolite contained a little amount of quartz and feldspar as impurities. Zeolite mineral was seen to develop slowly by the natural alternation of volcanic ash considering the almost amorphous crystal structure. The more temperature of ther-mal treatment increased, the more adsorption capacity decreased, considering the fact that the hydroxy peak diminished on infrared spectra, and that cation exchange capacity also decreased distinctly.

• Bulletin of the Korean Chemical Society
• /
• v.11 no.5
• /
• pp.379-383
• /
• 1990

$YBa_2Cu_{3-x}Ni_xO_{7-{\delta}}$, with x = 0.05, 0.2, 0.4, 0.7 and 1.0 had been prepared by the thermal decomposition of corresponding nitrates. Among them, the sample with x = 0.05 shows above-liquid-$N_2$ temperature superconductivity with $T_c$ of 88.7K. According to the X-ray diffraction analysis, its crystal symmetry was estimated as orthorhombic with the lattice parameters of a = 3.866${\AA}$, b = 3.893${\AA}$, c = 11.715${\AA}$. The chemical composition of the sample was determined by electron probe microanalysis and the chemical composition around its grain boundaries was carefully studied by the X-ray line scanning technique. From the observed binding energy of Ni-$2p_{3/2}$ orbital electron (B.E. = 853 eV) measured by X-ray photoelectron spectroscopy, the valency state of nickel stabilized in $YBa_2Cu_{2.95}Ni_{0.05}O_{7-{\delta}}$ oxide lattice could be determined to be Ni(II).

• Bulletin of the Korean Chemical Society
• /
• v.16 no.12
• /
• pp.1180-1184
• /
• 1995

The precursors of Ba1-xSrxTiO3(x=0.0-0.3) were prepared by the rapid addition of aqueous solution of titanyl oxalate to the mixed aqueous solution of barium and strontium at room temperature. The optimum pH was theoretically calculated from the equilibrium constants and solubility products. The chemical formula of the precursors obtained corresponded to Ba1-xSrxTiO(C2O4)2·4H2O(x=0.0-0.3) as determined by thermal gravimetric analysis. The precursors were converted to stoichiometric Ba1-xSrxTiO3(x=0.0-0.3) with a particle size of 0.01-0.04 μm. As increasing the amount of strontium substituted to barium sites, the structure of crystal changed from the tetragonal phase to the cubic and the unit cell volume was decreased.