• Title/Summary/Keyword: DFT study

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Synthesis, Crystal Structure and Theoretical Calculation of a Novel Nickel(II) Complex with Dibromotyrosine and 1,10-Phenanthroline

  • Huang, Guimei;Zhang, Xia;Fan, Yuhua;Bi, Caifeng;Yan, Xingchen;Zhang, Zhongyu;Zhang, Nan
    • Bulletin of the Korean Chemical Society
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    • v.34 no.10
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    • pp.2889-2894
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    • 2013
  • A new complex [$Ni(phen)(C_9H_8Br_2NO_3)_2{\cdot}2CH_3OH{\cdot}2H_2O$] [phen: 1,10-phenanthroline $C_9H_8Br_2NO_3$: 3,5-dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group $P2_12_12$ with a = 12.9546 ${\AA}$, b = 14.9822 ${\AA}$, c = 9.9705 ${\AA}$, V = 1935.2 ${\AA}$, Z = 1, F(000) = 1008, S = 0.969, ${\rho}_{calcd}=1.742g{\cdot}cm^{-3}$, ${\mu}=4.688mm^{-1}$, $R_1$ = 0.0529 and $wR_2$ = 0.0738 for 3424 observed reflections (I > $2{\sigma}(I)$). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the $6-3l+G^*$ basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041.

mPW1PW91 Calculated Conformational Study of Calix[n]arene (n = 4,5,6): Hydrogen Bond (캘릭스[n]아렌(n = 4,5,6)의 이형체들의 상대적인 안정성과 수소결합에 대한 양자역학적 계산연구)

  • Kim, Kwang-Ho;Choe, Jong-In
    • Journal of the Korean Chemical Society
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    • v.53 no.6
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    • pp.640-652
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    • 2009
  • We have performed mPW1PW91 calculations to investigate the conformational characteristics and hydrogen bonds of p-tert-butylcalix[4]arene (1), p-tert-butylcalix[5]arene (2), calix[6]arene (3) and p-tertbutylcalix[6]arene (4). The structures of the different conformers of 1-3 were optimized by using mPW1PW91/6-31+G(d,p) method. The relative stability of the four conformers of 1 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The relative stability of the conformers of 2 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of the various conformers of 3 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) - 1,2-alternate - 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of the various conformers of 4 were optimized by using the mPW1PW91/6-31G(d,p) method followed by single point calculation of mPW1PW91/6-31+G(d,p). The relative stability of the conformers of 4 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate - partial-cone > 1,2,3-alternate > 1,3,5-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1-4 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on two different calculation methods (B3LYP and mPW1PW91).

Structural Study of Interface Layers in Tetragonal-HfO2/Si using Density Functional Theory (범 밀도함수론을 이용한 정방정계-HfO2/Si의 계면 층 구조 연구)

  • Kim, D.H.;Seo, H.I.;Kim, Y.C.
    • Journal of the Korean Vacuum Society
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    • v.18 no.1
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    • pp.9-14
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    • 2009
  • We calculated tetragonal-$HfO_2$/Si superstructures using density functional theory. When a and b-axes of cubic-$HfO_2$ were increased to be matched with those of Si for epitaxy contact, c-axis was decreased by 2%. Eight models of interface layers were produced by choosing different terminating layers of tetragonal-$HfO_2$ and Si substrate at the interface. It was found that tetragonal-$HfO_2$ $(004)_{1/4}$/Si $(004)_{3/4}$ superstructure was the most favorable and tetragonal-$HfO_2$ (004)$_{1/4}$/Si (002) superstructure was the most unfavorable. In tetragonal-$HfO_2$ $(004)_{1/4}$/Si (002) superstructure, there were two oxygen vacancies in tetragonal-$HfO_2$ as two oxygen atoms were moved to Si substrate located at the interface.

Increased Antioxidants of Agastache rugosa by the Night Interruption Time (야파(night interruption)처리에 의한 배초향의 항산화 물질 증가)

  • Kim, Sungjin;Noh, Seungwon;Park, Jongseok
    • Journal of Bio-Environment Control
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    • v.31 no.4
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    • pp.319-324
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    • 2022
  • The objective of this study was to determine the proper night interruption of photoperiods and dark periods for accumulating bioactive compounds of Agastache rugosa without decreasing plant growth. Five-week-old seedlings were transplanted in a DFT system with white LEDs. A. rugosa was treated with night interruption time treatments of 18:1:2:3, 18:2:2:2, 18:3:2:1 (light:dark:light:dark), and 20:4 (control) for 4 weeks. There were no significant differences except for leaf length, leaf width, and the number of flowers. The content of antioxidants in the shoot of A. rugosa was high in tilianin and acacetin, and the content of rosmarinic acid (RA) was significantly higher in the underground part. The RA content per dry weight of A. rugosa was 47.92 and 51.46% higher than that of the control in 18:1:2:3 and 18:2:2:2, and tilianin and acactin per dry weight were significantly higher in 18:3:2:1. There was no significant difference in growth due to the same day light integral, but 18:2:2:2 showed high total polyphenol contents. Therefore, it is thought that the effect of increasing secondary metabolites of A. rugosa without degradation of growth can be expected through night interruption treatment in plant factory cultivation systems using artificial light.

Effect of Toothbrushing Facilities on PHP index and Oral Health-related Behaviors in Elementary schools (양치시설 여부에 따른 초등학생의 구강환경관리능력 및 구강건강관리 행태 변화)

  • Hwang, Yoon-Suk;Kim, Kwang-Soo;Jung, Jae-Yeon;Yoo, Young-Jae;Kim, Soo-Hwa;Lim, Mi-Hee
    • The Journal of Korean Society for School & Community Health Education
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    • v.14 no.3
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    • pp.27-40
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    • 2013
  • Objectives: This study was conducted at a request for cooperation through an analysis of the effect of toothbrushing facilities at a public health center in Seongdong-gu. Also, with the aim of furnishing basic data to the proposal of a program for improving the ability of school aged children in managing oral cavities and developing a correct toothbrushing habit, the study conducted an investigation of how toothbrushing facilities affect change in the oral environment management ability and behavior of oral health care. Methods: From among elementary schools located in Seongdong-gu, Seoul the study selected A Elementary School where toothbrushing facilities were established and have been operated since 2008, B Elementary School in an adjacent region within the jurisdiction of Seongdong-gu where the demographic environment was similar among schools where toothbrushing facilities were newly established in 2012, and C Elementary School without toothbrushing facilities. Then the study was aimed at first grade students of the schools and an investigation was carried out from April to December 2012. Through a dental checkup, the study evaluated the teeth and periodontal health conditions, and a test of the oral environment management ability was undertaken three times. Regarding change of oral health care behavior, the study carried out a self-recording survey. Results: 1. Concerning decayed and filled tooth(dft) and decayed and filled surface (dfs), A Elementary School where toothbrushing facilities have been established and operated from the past showed a relatively lower decayed, missing, and filled teeth index than B Elementary School where toothbrushing facilities were established in 2012 or C Elementary School without toothbrushing facilities; however, there was no significant difference (p>0.05). For CPI, there was no significant difference by school; however, in looking into the difference between boy students and girl students, Code (0) was discovered higher in boy students whereas Code (1) was shown higher in girl students. 2. In the PHP index test in accordance with the existence of toothbrushing facilities before the installation of toothbrushing facilities, for A Elementary School where toothbrushing facilities have been established and operated from the past, the school recorded 4.28 points whereas B Elementary School where the facilities were established in 2012 recorded 3.51 points. Meanwhile C Elementary School without the facilities posted 4.30 points. Therefore there was a statistically significant difference according to the existence of toothbrushing facilities (p<0.05). 3. In a comparison of teeth health care behavior according to the existence of toothbrushing facilities, the number of answers that the respondent did not brush their teeth after lunch over the past one week was higher in B Elementary School and C Elementary School where there were no toothbrushing facilities. Regarding the average number of brushing after lunch for one week, it was discovered higher in A Elementary School (p<0.01). 4. In change of teeth health care behavior before and after the establishment of toothbrushing facilities, the case of answering that the respondents did not brush their teeth after lunch for one week increased more after establishment than before establishment. Also the average number of teeth brushings after lunch for one week decreased further after the establishment of toothbrushing facilities; however, it did not show a significant difference (p>0.05). One of the reasons that they do not brush their teeth, "the lack of a place", decreased significantly after establishment than before establishment (p<0.05), whereas the answer, "because their friends do not brush their tooth" increased greatly after establishment than before establishment; however, there was no significant difference (p>0.05). 5. In the comparison of the degree of knowledge about dental health according to the existence of toothbrushing facilities, the degree of knowledge about dental health was shown significantly higher in A Elementary School with toothbrushing facilities than in B Elementary School and C Elementary School where there were no toothbrushing facilities (p<0.01). Conclusions: Given the above results, it is difficult to attract change in behavior only with an environmental improvement; therefore, it is deemed necessary to develop an educational program that will help children to make a habit of oral health care not only through a school but also through a related policy and financial support of government organizations as well as the construction of the basis of a systematic and consistent cooperative system with relevant organizations.

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Allyl-isothiocyanate Content and Physiological Responses of Wasabia japonica Matusum as Affected by Different EC Levels in Hydroponics (고추냉이 수경재배시 배양액의 EC 수준이 Allyl-isothiocyanate 함량과 생리적 반응에 미치는 영향)

  • Choi, Ki-Young;Lee, Yong-Beom;Cho, Young-Yeol
    • Horticultural Science & Technology
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    • v.29 no.4
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    • pp.311-316
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    • 2011
  • This study aimed to determine the effect of EC (electrical conductivity) levels of nutrient solution in hydroponic culture on allyl-isothiocyanate (AITC) content within plant tissues, Vitamin C content and physiological responses in wasabi plant (Wasabia japonica M. 'Darma'). The 'Darma' was grown for 5 weeks with a deep flow technique (DFT) system controlled at 5 different EC levels, including 0.5, 1, 2, 3, and $5dS{\cdot}m^{-1}$. In result, the highest total content of AITC showed at EC level 5 and $3dS{\cdot}m^{-1}$ for 1 or 5- week, respectively. The total content of AITC increased about 1.2-1.4 times when the plants were grown in the EC levels between 0.5 and $2dS{\cdot}m^{-1}$, whereas the content decreased about 6 and 56 % in the EC level 3 and $5dS{\cdot}m^{-1}$, respectively. The content of AITC was relatively higher in petiole tissue, about 53 %, taken from 1 week-grown plants when the EC was controlled between 0.5 and $2dS{\cdot}m^{-1}$. Root tissue also had relatively higher content of AITC, about 45.1 %, when the EC was controlled at 3 and $5dS{\cdot}m^{-1}$. However, a 5-fold decrease in the AITC content was found in blade tissue and a 6.8-fold decrease in root when the EC was controlled at $5dS{\cdot}m^{-1}$ for 5 weeks. There was no significant difference in the vitamin C content in 1-week grown leaf tissues under the different EC level treatments; but, the content increased about 27% in 5-week grown plants at the EC level between 0.5 and $2dS{\cdot}m^{-1}$, compared to the 1 week-grown leaf tissue. Electrolyte leakage of leaf tissue taken from 3-week grown plant was 3-fold higher at the EC level $5dS{\cdot}m^{-1}$, compared to the EC level between 0.5 and $2dS{\cdot}m^{-1}$. Chlorophyll content, photosynthesis rate and transpiration rate were decreased when the EC was controlled at higher than $2dS{\cdot}m^{-1}$. Leaf water content, specific leaf area and growth were decreased when the EC was controlled at $5dS{\cdot}m^{-1}$ for 5 weeks. All the integrated results in this study suggest that the EC level of nutrient solution should be maintained at lower than $3dS{\cdot}m^{-1}$ in order to improve nutritional value and quantity required for hydroponically grown wasabi as functional vegetable.

Growth and Contents of Anthocyanins and Ascorbic Acid in Lettuce as Affected by Supplemental UV-A LED Irradiation with Different Light Quality and Photoperiod (상이한 광질 및 광주기 하에서 UV-A LED 부가 조사가 상추의 생장, 안토시아닌 및 아스코르빈산 함량에 미치는 영향)

  • Kim, Yong Hyeon;Lee, Jae Su
    • Horticultural Science & Technology
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    • v.34 no.4
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    • pp.596-606
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    • 2016
  • The growth and contents of anthocyanins and ascorbic acid in lettuce(Lactuca sativa L., 'Jeokchima') as affected by supplemental UV-A LED irradiation under different light quality and photoperiod conditions were analyzed in this study. Five light qualities, namely B (blue LED), R (red LED), BUV (blue LED+UV-A LED), RUV (red LED+UV-A LED) and Control (white fluorescent lamps) with photoperiods of 12/12 hours (day/night), 16/8 hours, or 20/4 hours were provided to investigate the effects of light quality and photoperiod on the growth and accumulation of anthocyanins and ascorbic acid in lettuce leaves. As measured 28 days after transplanting, the number of leaves, leaf length, leaf width, leaf area, shoot fresh weight and dry weight of lettuce were significantly affected by light quality and photoperiod. The number of leaves, leaf length, leaf width, leaf area, shoot fresh weight and dry weight of lettuce grown under R treatment increased with increasing light period. By contrast, leaf development was inhibited, but chlorophyll content increased, under B treatment. Supplemental UV-A irradiation significantly decreased leaf length, leaf width, leaf area and shoot fresh weight. Anthocyanins in lettuce increased significantly with decreasing dark period under B treatment. A synergistic effect of supplemental UV-A LED irradiation on anthocyanins accumulation was found for lettuce leaves grown under R treatment but not B treatment. Ascorbic acid in lettuce was greatly affected by photoperiod. Ascorbic acid content at BUV and RUV treatments increased by 20-30% compared to without UV-A LED irradiation. From these results, it was concluded that growth and contents of anthocyanins and ascorbic acid in lettuce are significantly affected by supplemental UV-A LED irradiation. The results obtained in this study will be informative for efforts to improve the nutritional value of leafy vegetables grown in plant factories.

Growth and Phytochemical Contents of Spinach as Affected by Different Type of Fluorescent Lamp in a Closed-type Plant Production System (밀폐형 식물 생산 시스템에서 형광등 종류에 따른 시금치의 생육 및 기능성물질 함량)

  • Kim, Hyeon Min;Kim, Hye Min;Lee, Hye Ri;Lee, Jae Eun;Hwang, Seung Jae
    • Journal of Bio-Environment Control
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    • v.26 no.4
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    • pp.386-392
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    • 2017
  • This study was conducted to examine the growth and phytochemical contents of spinach (Spinacia Oleracea L. 'Sushiro') as affected by different fluorescent lamps in a closed-type plant production system. Seeds were sown in a 128-cell plug tray filled in rockwool. The seedlings were transplanted into a DFT (deep floating technique) system with recycling nutrient solution (EC $1.5dS{\cdot}m^{-1}$ and pH 6.5) in a closed-type plant production system. The seedlings were grown under 3 types of fluorescent lamp, #S (NBFHF 32S8EX-D, CH LIGHTING Co. Ltd., China), #O (FHF32SSEX-D, Osram Co. Ltd., Germany), and #P (FLR32SS EX-D, Philips Co. Ltd., The Netherlands) at $150{\mu}mol{\cdot}m-2{\cdot}s^{-1}\;PPFD$ with a photoperiod of 14/10 (light/dark) hours. Plants were cultured under condition of $25{\pm}1^{\circ}C$ temperature and $60{\pm}10%$ relative humidity after transplanting. Thirty plants per each treatment were cultivated for $6^{th}$ week after transplanting. And growth and phytochemical contents were measured at $3^{rd}$ and $6^{th}$ week. At the $3^{rd}$ week after transplanting, the parameter values of plant height and leaf width were higher in the #O than the others. However, fresh and dry weights of root were the greatest in the #P. In addition, total phenolic concentration was the greatest in the #P. At $6^{th}$ week after transplanting, the #O had the greatest growth of spinach in the plant height and fresh and dry weights of shoot. The total phenolic contents significantly increased in the #O and showed significantly difference. However, there was no significant difference all treatments in antioxidant activity. Therefore, these results suggest that the #O was suitable for the growth and phytochemical accumulation of spinach in a closed-type plant production system.

RELATIONSHIP BETWEEN DENTOCULT-SM TEST, MICROBIAL ANALYSIS AND DENTAL CARIES IN THE PRE-SCHOOL CHILDREN (미취학아동들의 유치우식경험도와 개량형 Dentocult-SM 검사 및 치면세균막 세균활성과의 관련성)

  • Shin, Doo-Kyo;Kim, Ji-Young;Song, Keun-Bae;Nam, Soon-Heyun
    • Journal of the korean academy of Pediatric Dentistry
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    • v.30 no.2
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    • pp.254-262
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    • 2003
  • Dental caries has a multifactorial aetiology in which there is an interplay of three principal factors: the host(saliva and teeth), the microflora(dental plaque) and the substrate(diet), and a fourth factor time. There is no single test that takes into consideration all these factors and can accurately predict an individual's susceptibility to dental caries. The risk of dental caries can be evaluated by analysing and integrating several causative factors. The objective of the study was to clarify the relationship between caries activity and the status of caries of primary teeth and the relationship between the quantity of S. mutans in the dental plaque and the status of dental caries. Forty nine children ages 5 were examined with caries indices, Dentocult-SM and quantity of S. mutans. The results were as follows: All the survey results were similar with national means of 5-6 years Korean preschool children. The deft index of subjects was 5.46 and defs index was 9.81. There was 8.6% of negative, 10.9% of mild, 28.1% of moderate and 52.3% of active results at screening strip test. 8.6% was negative, 17.2% was mild, 33.6% was moderate and 40.6% was active in site strip test. The Spearman correlation coefficient was 0.775, and overall kappa index was 0.496 between screening strip test and site strip test. There also was a high correlation between caries incidence, Dentocult-SM test, and quantity of S. mutans. Dentocult-SM test as a caries activity test is a reliable method for measuring the status of dental caries in primary teeth.

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Effect of Concentration of Nutrient Solution on Water and Nutrient Uptake of Tomato Cultivars in Hydroponics (배양액 농도가 수경재배 토마토의 품종별 생육과 양수분 흡수특성에 미치는 영향)

  • Choi, Gyeong Lee;Yeo, Kyung Hwan;Choi, Su Hyun;Jeong, Ho Jeong;Kang, Nam Jun
    • Journal of agriculture & life science
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    • v.53 no.1
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    • pp.13-21
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    • 2019
  • This study was carried out to acquire basic data for a long-term hydroponic culture through investigating water and inorganic ion uptake characteristics at different EC level of nutrient solution of three tomato varieties. Three different tomato varieties, the European type(cv. Daphnis), the Asian type(cv. Super Doterang) and cherry type(cv. Minichal), were used for the investigation. Also, the deep flow technique(DFT) was applied. The three different electrical conductivity(EC) level(1.0, 2.0, 3.0, and 4.0 dS·m-1) of hydroponic nutrient solution were used as variable. At a high EC level of nutrient solution, the leaf area and fresh weight decreased in the early stage, and its growth(plant height, leaf number, leaf area, fresh-weight) was poor with salt stress. Result showed that the higher the EC level of the nutrient solution, the lesser was water uptake. The water uptake was not significantly different from varieties in the first survey, but In the second survey, the 'Daphnis' did not show a significant decrease in water uptake in the EC level higher than 2.0 dS·m-1., on the other hand, 'Super Doterang' presented very low water uptake. At a low EC level, N, P, and K, were absorbed more than the concentration of the irrigation water, while Ca, Mg, S uptake were low. At a high EC level, almost ions absorbed less than 50% of the initial concentration of irrigation water. Thus, imbalance among ions was severe at low EC level compared to high EC level. 'Daphnis' was a variety that effectively utilize nutrients under nutrient stress, showing high absorption at low concentration condition and low absorption at high concentration condition. However, 'Daphnis' suffered most seriously by absorbing nutrients excessively.