• Journal of the Mineralogical Society of Korea
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• v.28 no.2
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• pp.127-133
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• 2015

Li-bearing muscovite is commonly found along with trioctahedral lepidolite in granitic pegmatites. Structurally, $Li^+$ ions can replace $K^+$ ions in the interlayer (Int) of muscovite or incorporate into vacancies of the dioctahedral sheet (Sub). However, detailed mechanism of the lithium incorporation into muscovite is challenging to investigate using experimental techniques alone. In the current study, density functional theory (DFT) has been applied to examine the crystal structure and energy variation when $Li^+$ resides in the interlayer or the octahedral sheet. Depending on the position of $Li^+$ (i.e., Int vs. Sub), DFT showed significant differences in the mica's structures such as lattice parameters, sheet thickness, interlayer separation, and OH angles with respect to the ab plane. DFT further showed that, in pure muscovite, $Li^+$ has a lower energy when it is located in Int than Sub. By contrast, in the case of $Fe^{2+}$ substitution into the octahedral sheet, $Li^+$ has a lower energy in Sub than in Int. These results imply that $Li^+$ incorporates into the Al octahedral sheets only when the octahedral sheets possess structural charges, suggesting cation substitution in the octahedral sheets plays an important role in the Li incorporation mechanism into muscovite. They can also explain the experimental observation about the positive relationship between $Fe^{2+}$ and $Li^+$ amounts in Li-bearing muscovite.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.337-346
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• 2014

Trifluoromethylthiol functional group(이하 -SCF3)은 약학적으로 유용한 물질이다. 이 연구는 최근 개발된 Shibata의 Direct trifluoromethylthiolation reaction의 반응 메커니즘을 계산화학적으로 평가했다. 반응 메커니즘은 크게 Carbene formation, Rearrangement, Electrophilic SCF3 reagent generation 세 단계로 나눌 수 있다. 각 과정에 대해 구조에 대한 full optimization이 진행되었고, 특히 alpha-carbene sulfonyl species의 thermal rearrangement에 관한 첫번째 계산화학적 평가가 이루어졌다.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.365-366
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• 2013

• Journal of the Korean Chemical Society
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• v.66 no.5
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• pp.416-419
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• 2022

• Journal of dental hygiene science
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• v.14 no.3
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• pp.371-378
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• 2014

This study aims to evaluate the influence of vitamin and mineral supplement intake, and degree of calcium and phosphorus intake on occurrence of dental caries in primary teeth. Research data was derived from the Fourth Korean National Health and Nutrition Examination Survey (KNHANES) and 1,139 Korean children of 3 to 6 years were selected as subject for this study. The dft index, nutrition factor including vitamin or mineral supplement intake and degree of intake for calcium (Ca) and phosphorus (P) were identified. Chi-square test was performed to assess the difference in socioeconomic status, oral health behavior and nutrition factor, including vitamin or mineral supplement intake and degree of intake for Ca and P. Linear regression analysis was performed to identify the relationship between the dft index and the related variables. As a result, the dft index was increased with the age. Significant differences in Ca intake was examined according to the sex, and P intake was different according to the sex in 3-year-old group. Among the 4-year-old children, the vitamin and mineral supplement takers had 1.206 less dft index than the non-takers. In conclusion, intake of Ca, P and vitamin/mineral supplement was not a pivotal factor to influence the incidence of primary teeth caries. However, significantly low dft index was observed from 4-year-old group who intake vitamin or mineral.

• Journal of the Korean Magnetic Resonance Society
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• v.16 no.1
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• pp.78-90
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• 2012

To understand the electronic structure of $[NiS_4]^-$ complex ions, two complexes with such $[NiS_4]^-$ core, $FcCH=CHPymCH_3[Ni(dmit)_2]$ (Pym = pyridinium, $dmit^{2-}$ = 2-thioxo-1,3-dithiole-4,5-dithiolate) and $FcCH=CHPymCH_3[Ni(dddt)_2]{\cdot}{\frac{1}{2}}H_2O$ ($dddt^{2-}=5,6-dihydro-1,4-dithiin-2,3-dithiolato$), were synthesized to be characterized by X-ray crystallography, single crystal electron paramagnetic resonance (EPR) and density functional theory (DFT) calculation. Powder EPR spectra show narrow g-anisotropy but the anisotropy is bigger in $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, indicating bigger spin density in Ni(III) d-orbital of $[Ni(dmit)_2]^-$ than in $[Ni(dddt)_2]^-$, which is consistent to DFT results. EPR studies of the crystals of the complexes surprisingly suggest that the $g_y$-axis of $[Ni(dddt)_2]^-$ is approximately on or perpendicular to the $[NiS_4]^-$ plane while the $g_y$-axis of $[Ni(dmit)_2]^-$ is on the plane, though DFT study of the complexes of this study and previously reported $[NiS_4]^-$ complexes indicate that the $g_y$-axis is on the $[NiS_4]^-$ plane.

• Journal of the Korean Chemical Society
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• v.50 no.4
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• pp.291-297
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• 2006

The equilibrium structures, relative energies and NBO analyses for the possible conformations and transition states which can exist on the internal rotation of CPDFB and CPCFB molecules have been investigated using DFT and ab initio methods with various basis sets. The interaction between bonding orbital ((C1-C3, C2-C3)) and antibonding orbital (n*(B9) and *(B9-Cl11)) was the main characteristic hyperconjugation in both molecules. In addition, the stabilization energy of CPDFB was 6.63kcal/mol and that of CPCFB was 6.97(E-form)/6.79(Z-form) kcal/mol for each conformation. The rotational barriers by internal rotation of BF2- and BFCl- functional groups were evaluated to be 5.3~6.7kcal/mol and 5.7~6.5kcal/mol respectively, which showed good agreement with the experimental values reported by previous dynamic NMR study. Finally, Z-form was more stable than E-form by 0.2 kcal/mol in CPCFB molecule and therefore Z-form was confirmed as global minimum.

• Mass Spectrometry Letters
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• v.13 no.3
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.

• Journal of Gastric Cancer
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• v.24 no.2
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• pp.137-144
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• 2024

Purpose: Laparoscopic proximal gastrectomy (LPG) is a viable choice for treating proximal gastric lesions. However, the occurrence of severe reflux has limited its widespread adoption. To address this issue, the double flap technique (DFT), which incorporates artificial lower esophageal sphincteroplasty, has been developed to prevent reflux problems after proximal gastrectomy. In this study, we aimed to investigate the usefulness of this technique using high-resolution manometry (HRM), impedance pH monitoring, and esophagogastroduodenoscopy (EGD). Materials and Methods: The findings of pre- and postoperative 6-month HRM, pH monitoring, and EGD were compared for 9 patients who underwent LPG with DFT for various proximal gastric lesions at Incheon St. Mary's Hospital from January 2021 to December. Results: A total of 9 patients underwent proximal gastrectomy. Approximately half of the patients had Hill's grade under II preoperatively, whereas all patients had Hill's grades I and II in EGD findings. In the HRM test, there was no significant difference between distal contractile integral (1,412.46±1,168.51 vs. 852.66±495.62 mmHg·cm·s, P=0.087) and integrated relaxation pressure (12.54±8.97 vs. 8.33±11.30 mmHg, P=0.27). The average lower esophageal sphincter (LES) pressure was 29.19±14.51 mmHg preoperatively, which did not differ from 19.97±18.03 mmHg after the surgery (P=0.17). DeMeester score (7.02±6.36 vs. 21.92±36.17, P=0.21) and total acid exposure time (1.49±1.48 vs. 5.61±10.17, P=0.24) were slightly higher, but the differences were not statistically significant. Conclusions: There is no significant functional difference in HRM and impedance pH monitoring tests after DFT. DFT appears to be useful in preserving LES function following proximal gastrectomy.

• Korean journal of food and cookery science
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• v.17 no.5
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• pp.510-516
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• 2001

Hydroponic cultivation is a technology of raising crops without use of soil. Generally farmers use the method of DFT(deep flow technology)to grow leafy or fruity vegetables; however, systematic and scientific researches are insufficient on this matter. This study investigated the possibility of cultivating Chinese cabbage steadily year long by using the method of DFT. Chinese cabbage was cultivated hydroponically with and without Ge addition, used to prepare kimchi, and the chemical and microbiological characteristics of kimchi were compared. The basic hydroponic cultivation condition was as follows: 30 days after seeding, the raised seeds were moved to a hydroponic bed and given underground water for 3 days so the roots grow normally Standard nutrient solution was provided and the early electric conductivity concentration was maintained between 1.5∼2.5 thickness. The temperature of the solution was maintained between 10 ∼25$^{\circ}C$ to allow the growth of Chinese cabbage. When soil-cultivated, organically cultivated and hydroponically cultivated Chinese cabbages were compared, hydroponically cultivated cabbages were smaller in size and showed less ability to build up and fold leaves into a head, but showed better quality than organically cultivated cabbages. The contents of protein and fat showed no significant differences. The contents of water. Ca, P, Fe, Vitamin A and Niacin were higher in control and Ge-added cabbages compared with soil-grown cabbage. There was no difference between soil-cultivated Chinese cabbage kimchi and hydroponically cultivated Chinese cabbage kimchi.