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Photophysics of Caffeic, Ferulic and Sinapic Acids with α- and β-Cyclodextrins: Spectral and Molecular Modeling Studies 咖啡酸、阿魏酸和辛酸与α-和β-环糊精的光物理:光谱和分子模拟研究
Pub Date : 2017-01-27 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.72.37
N. Rajendiran, T. Mohandoss, J. Thulasidhasan
Encapsulation of caffeic acid (CAA), ferulic acid (FEA) and sinapic acid (SIA) molecules with α-CD and β-CD was studied by UV-visible, fluorescence, time-resolved fluorescence and molecular modelling techniques. This analysis reports the probing of cyclodextrin (CD) cavities with the help of dual emission properties of the above hydroxycinnamic acids (HCAs) in aqueous solution. The normal Stokes shifted bands originated from the locally excited state and the large Stokes shifted bands due to the emission from an intramolecular charge transfer (ICT) state were observed. The ratio of the TICT emission to the normal emission increased with α-CD and β-CD concentration. CD studies indicates (i) HCAs forms 1:1 inclusion complex and (ii) acrylic group present in the interior part of the CD cavity and OH/OCH3 groups present in the upper part of the CD cavity. pH studies suggest proton transfer reactions follow the same trend in these molecules. A mechanism is proposed to explain the inclusion process. PM3 optimizations were also carried out to assign the encapsulation of the HCA molecules.
采用紫外可见、荧光、时间分辨荧光和分子模拟技术研究了咖啡酸(CAA)、阿魏酸(FEA)和辛酸(SIA)分子α-CD和β-CD的包封。本文报道了利用上述羟基肉桂酸(HCAs)在水溶液中的双发射特性探测环糊精(CD)空腔的方法。正常的Stokes位移带来源于局部激发态,大的Stokes位移带来源于分子内电荷转移(ICT)态。随着α-CD和β-CD浓度的增加,TICT发射与正常发射的比值增大。CD研究表明:(i) HCAs形成1:1的包合物;(ii)丙烯酸基团存在于CD空腔的内部,OH/OCH3基团存在于CD空腔的上部。pH值研究表明质子转移反应在这些分子中遵循相同的趋势。提出了一种解释包合过程的机制。PM3优化也被用于分配HCA分子的包封。
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引用次数: 2
Studies of Sorbent Efficiencies of Maize Parts in Fe(II) Removal from Aqueous Solutions 玉米部分对水中铁(II)的吸附效率研究
Pub Date : 2017-01-27 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.72.1
C. Duru, I. Duru
The efficiency of the cob, sheath, seed chaff and stalk of maize plant in the removal of Fe(II) from aqueous solutions was studied. FTIR analysis of biomass surfaces before and after adsorption showed that seed chaff has the highest number of functional group coordination points. The percentage removal of Fe(II) increased with increase in pH for all the biomass parts with highest efficiency shown by the seed chaff at all the studied pH values. Metal up-take also increased with increase in seed chaff load. This direct relationship was however not shown by other parts where decreases in metal up-take were observed at high doses of the biomass. At optimum pH and biomass load, equilibrium adsorption capacities were reached in 30 minutes for all the parts. The efficiency of the biomass parts in the sorption process were in the order seed chaff>stalk>sheath>cob. At optimum conditions of the study, the seed chaff removed 73 % of Fe(II) from solution in its natural state.
研究了玉米的穗轴、鞘、谷壳和茎秆对水中铁(II)的去除效果。吸附前后生物量表面的FTIR分析表明,种子壳具有最多的官能团配位点。随着pH值的增加,所有生物质部分对Fe(II)的去除率都有所增加,在所有研究的pH值下,种子糠的去除率最高。金属吸收量也随谷壳负荷的增加而增加。然而,这种直接关系没有在其他部分显示出来,在高剂量生物量下观察到金属吸收减少。在最佳pH和生物量负荷下,各部分在30分钟内达到平衡吸附量。生物量部分吸附效率的大小顺序为谷壳>茎>鞘>穗轴。在研究的最佳条件下,种子糠在自然状态下从溶液中去除73%的铁(II)。
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引用次数: 6
Retraction Notice: F.O. Alao, T.A. Adebayo, Comparative Efficacy of Tephrosia vogelii and Moringa oleifera against Insect Pests of Watermelon (Citrullus lanatus Thumb), International Letters of Chemistry, Physics and Astronomy, Vol. 51, pp. 5-12, 2015 撤稿通知:F.O. Alao, T.A. Adebayo,辣木对西瓜(Citrullus lanatus Thumb)害虫的防治效果比较,国际化学物理天文学报,Vol. 51, pp. 5-12, 2015
Pub Date : 2017-01-27 DOI: 10.18052/www.scipress.com/ilcpa.72.65
T. A. A. F. O. Alao
In the Policy and Ethics statement, SciPress Ltd. communicates the circumstances under which a paper can be retracted. Undertaking a retraction procedure Editors of the journal follow the COPE’s Retraction Guidelines. The author of the retracted paper is acknowledged in due course.
在政策和伦理声明中,SciPress Ltd.传达了论文可以被撤回的情况。承担撤稿程序期刊编辑遵循COPE的撤稿指南。撤稿论文的作者将在适当的时候得到确认。
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引用次数: 0
Impact of Etching Time on Ideality Factor and Dynamic Resistance of Porous Silicon Prepared by Electrochemical Etching (ECE) 蚀刻时间对电化学蚀刻多孔硅理想系数和动态电阻的影响
Pub Date : 2017-01-27 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.72.28
H. Hadi
In this work, porous silicon layers were fabricated on p-type crystalline silicon wafers using electrochemical etching ECE process. Al films were deposited onto porous layer /Si wafers by thermal evaporation to form rectifying junction. An investigation of the dependence on applied etching time to formed PS layer was studied. Effect etching time on the electrical properties of porous silicon is checked using Current–voltage I–V characteristics. The ideality factor and dynamic resistances are found to be large than the one and 20 (kΩ) respectively by the analysis of the dark I–V characteristics of Al/PS/p-Si heterojunction.
本文采用电化学蚀刻ECE工艺在p型晶硅片上制备了多孔硅层。通过热蒸发将Al薄膜沉积在多孔硅/层晶片上形成整流结。研究了施加蚀刻时间对形成PS层的影响。利用电流-电压I-V特性考察了蚀刻时间对多孔硅电学性能的影响。通过分析Al/PS/p-Si异质结的暗I-V特性,发现其理想因数和动态电阻分别大于1和20 (kΩ)。
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引用次数: 5
Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory 用密度泛函理论研究阿巴卡韦的分子结构、振动光谱及对接
Pub Date : 2017-01-27 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.72.9
R. Solaichamy, J. Karpagam
In this study, optimized geometry, spectroscopic (FT-IR, FT-Raman, UV) analysis, and electronic structure analysis of Abacavir were investigated by utilizing DFT/B3LYP with 6-31G(d,p) as a basis set. Complete vibrational assignments and correlation of the fundamental modes for the title compound were carried out. The calculated molecular geometry has been compared with available X-ray data of Abacavir. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The molecular stability and bond strength have been investigated by applying the Natural Bond Orbital (NBO) analysis. The computational molecular docking studies of title compound have been performed.
本研究以6-31G(d,p)为基集,利用DFT/B3LYP优化了阿巴卡韦的几何、光谱(FT-IR、FT-Raman、UV)分析和电子结构分析。对标题化合物进行了完整的振动赋值和基本模态的关联。计算的分子几何形状已与现有的阿巴卡韦x射线数据进行了比较。计算出的HOMO和LUMO能量表明分子内发生了电荷转移。采用自然键轨道(NBO)分析方法研究了其分子稳定性和键强度。本文对标题化合物进行了计算分子对接研究。
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引用次数: 7
Synthesis and Bio-Evaluation of Novel N-(4-(8-Methoxy-2-Oxo-2H-Chromen-3-Yl) Thiazol-2-Yl) Amide Derivatives 新型N-(4-(8-甲氧基-2-氧基- 2h -铬-3-基)噻唑-2-基)酰胺衍生物的合成及生物评价
Pub Date : 2016-11-01 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.71.19
Nilay Shah, P. N. Patel, D. Rajani, Denish C. Karia
In present work, novel derivatives of substituted N-(4-(8-methoxy-2-oxo-2H-chromen-3-yl) thiazol-2-yl) amide have been synthesized. The solvent free reaction of 2-Hydroxy-3-methoxybenzaldehyde with Ethyl acetoacetate in presence of Piperidine catalyst produces 3-acetyl-8-methoxy-2H-chromen-2-one (C). Compound C was α- brominated using CuBr2 and subsequently cyclized using Thiourea to produce 3-(2-aminothiazol-4-yl)-8-methoxy-2H-chromen-2-one as main scaffold (E). This scaffold E was finally reacted with different Acid chloride to isolate title compound derivatives. The chemical structures of synthesized compounds were confirmed by 1H-NMR, FT-IR and Mass spectral/LCMS analysis. The synthesized compounds were screened for potential Antimicrobial, Antifungal and Antimalarial activity.
本文合成了取代的N-(4-(8-甲氧基-2-氧-2- h -铬-3-基)噻唑-2-基)酰胺的新衍生物。在哌替啶催化下,2-羟基-3-甲氧基苯甲醛与乙酰乙酸乙酯无溶剂反应生成3-乙酰基-8-甲氧基- 2h -铬-2- 1 (C),化合物C用CuBr2进行α-溴化,然后用硫脲环化得到3-(2-氨基噻唑-4-基)-8-甲氧基- 2h -铬-2- 1作为主支架(E),该支架E最后与不同的氯化酸反应分离出标题化合物衍生物。通过1H-NMR、FT-IR和质谱/LCMS对合成化合物的化学结构进行了确证。对合成的化合物进行了潜在的抗菌、抗真菌和抗疟疾活性筛选。
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引用次数: 0
Synthesis and Characterization of Ba0.96Sr0.04Ce0.7Zr0.3O3 Solid Oxide Fuel Cell Electrolyte by Citrate EDTA Complexing Sol-Gel Process 柠檬酸EDTA络合溶胶-凝胶法制备Ba0.96Sr0.04Ce0.7Zr0.3O3固体氧化物燃料电池电解质及表征
Pub Date : 2016-11-01 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.71.1
J. Sailaja, N. Murali, K. Samatha, V. Veeraiah
This paper reports on the effect of Strontium doping on BaCe0.7Zr0.3O3 electrolyte prepared using the citrate-EDTA complexing sol-gel process at temperature T=1000°C. The phase formation and evolution with the temperature has been studied by X-ray diffraction (XRD), thermal analysis (TG-DTA).The morphology of the sintered powder at T=1300°C are examined by SEM - Scanning Electron MicroscopyEDAX - Energy-dispersive X-ray spectroscopy analysisFTIR - Fourier transforms infrared spectrometer FTRS-Raman measurementsThe crystallite size of the ceramic powders calculated from Scherrer equation is 28nm and the diffraction peak shifted to higher angles. Microstructure of the sintered powder revealed that the average grain size is in the range of 2mm. The incorporation of Sr is found to suppress the formation of CeO2 like second phase and enhance the grain growth in sintered oxides. Dense ceramic materials were obtained at 1300°C and the relative density is 80% of the theoretical density. FTIR and Raman measurements reveal the complete single phase formation of the orthorhombic perovskite structure. The ionic conductivity of the pellet is investigated from room temperature to 400°C and is found to be 1.1x10-4S/cm (400°C). The conductivity increased as temperature increases and the activation energies is 0.48eV and hence this composition qualifies to be a promising electrolyte.
本文报道了在温度T=1000℃下柠檬酸盐- edta络合溶胶-凝胶法制备BaCe0.7Zr0.3O3电解质时,锶掺杂对电解质性能的影响。采用x射线衍射仪(XRD)、热分析仪(TG-DTA)研究了相的形成和随温度的演化。采用SEM -扫描电镜、dax -能量色散x射线能谱仪、ftir -傅立叶变换红外光谱仪、ftrs -拉曼光谱仪对烧结粉末在1300℃时的形貌进行了研究。根据Scherrer方程计算得到陶瓷粉末的晶粒尺寸为28nm,衍射峰向较高角度偏移。烧结粉末的显微组织表明,烧结粉末的平均晶粒尺寸在2mm左右。Sr的加入抑制了类CeO2第二相的形成,促进了烧结氧化物的晶粒生长。在1300℃下得到致密的陶瓷材料,相对密度为理论密度的80%。FTIR和拉曼测量揭示了钙钛矿结构完整的单相形成。从室温到400℃对颗粒的离子电导率进行了研究,发现颗粒的离子电导率为1.1x10-4S/cm(400℃)。电导率随温度升高而升高,活化能为0.48eV,是一种很有前途的电解质。
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引用次数: 2
Study of the Properties of the Porous Silicon Synthesized by Ag Assisted Chemical Etching 银辅助化学蚀刻合成多孔硅的性能研究
Pub Date : 2016-11-01 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.71.40
Madhavi Karanam, G. M. Rao, S. Habibuddin, R. Padmasuvarna
Porous Silicon (PSi) is synthesized by Ag assisted electroless etching and characterized by Scanning electron microscopy (SEM). The effect of etching time on the optical reflectivity, optical absorbance of PSi is investigated. Reflectivity measurements showed that 45% reflectivity Si wafers drops from 45% to 10% for 2 hours etching and 6% for 3 hours etching. The decrease in the reflectivity shows that the PSi can be employed as an anti reflecting substrate in optoelectronic devices. The absorbance measurements reveal that the average absorbance of PSi is 0.60 in the wavelength range 300-800 nm after 2 hours etching. From the photoluminescence spectra it was found that PL intensity of PSi is high compared to bare silicon wafer. Static water contact angle measurements were performed to examine the hydrophobic properties of the PSi prepared under different conditions.
采用银辅助化学刻蚀法合成了多孔硅(PSi),并用扫描电镜对其进行了表征。研究了刻蚀时间对PSi的光学反射率和吸光度的影响。反射率测量表明,45%的硅晶片在蚀刻2小时后反射率从45%下降到10%,在蚀刻3小时后则下降到6%。反射率的降低表明PSi可以用作光电器件中的抗反射衬底。吸光度测量结果表明,经过2小时的刻蚀,PSi在300 ~ 800 nm波长范围内的平均吸光度为0.60。从光致发光光谱中发现,PSi的光致发光强度比裸硅片高。通过静水接触角测试,考察了不同条件下制备的PSi的疏水性。
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引用次数: 3
Purification of Nitrate Contaminated Aqueous Solution Using Modified and Unmodified Palmkernel Shell 改性和未改性棕榈仁壳净化硝酸盐污染水溶液的研究
Pub Date : 2016-11-01 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.71.11
O. L. Adebayo, A. A. Adaramodu, M. G. Ajayi, F. E. Olasehinde, J. Oyetunde
The adsorption capacity of Palmkernel shell (PKS) which was used as an adsorbent in this study were boosted by acid thermoactivation. The nitrate sorption potential, point zero charge (PZC) and surface area of the PKS were enhanced by the acid thermoactivation process. The process of sorption of nitrate from solution was analyzed using five different isotherm models [Langmuir, Freundlich, Temkin, Harkins-Jura, and Halsey isotherm equations]. The value of the Langmuir monolayer sorption capacity qm [mg/g] increased from 60.12 to 85.73, PZC values increased from 5.50 to 8.40, and the surface area [m2/g] value increased from 29 m2/g to 98 m2/g after the activation process. The effect of pH on the sorption of the nitrate on both sorbents was also considered and it was discovered that the adsorption of nitrate decreases with increase in nitrate solution pH. The effects of the sorbents dose on the sorption process was also studied and the results showed that the amount of nitrate sorbed by both sorbent decreases with increase in sorbent dose.
以棕榈仁壳(PKS)为吸附剂,采用酸热活化法提高其吸附量。酸热活化提高了PKS的硝酸吸附电位、点零电荷(PZC)和比表面积。采用五种不同的等温线模型[Langmuir, Freundlich, Temkin, Harkins-Jura和Halsey等温线方程]分析了溶液中硝酸盐的吸附过程。活化后的Langmuir单层吸附量qm [mg/g]由60.12增加到85.73,PZC由5.50增加到8.40,比表面积[m2/g]由29 m2/g增加到98 m2/g。研究了pH值对两种吸附剂对硝酸盐吸附的影响,发现硝酸盐的吸附量随硝酸盐溶液pH值的增加而降低。研究了吸附剂剂量对吸附过程的影响,结果表明,两种吸附剂对硝酸盐的吸附量均随吸附剂剂量的增加而降低。
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引用次数: 4
A Novel Use of 3-Methyl-2-Benzothiazolinone Hydrazone Hydrochloride Monohydrate for Kinetic Spectrophotometric Determination of Captopril in Pharmaceutical Formulations 3-甲基-2-苯并噻唑啉酮盐酸盐一水合物动力学光度法测定卡托普利
Pub Date : 2016-11-01 DOI: 10.18052/WWW.SCIPRESS.COM/ILCPA.71.29
Mouhammed Khateeb, Bashir Elias, Shahama Adi
A new, simple and sensitive kinetic spectrophotometric method has been proposed for the determination of captopril (CPT) in pharmaceutical formulations. The method is based on oxidation of 3-methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate (MBTH) by ferric chloride followed by its coupling with the drug to form green-yellow colored product with absorbance maximum at 395nm. The concentration of CPT was calculated using the calibration equation for the rate data and fixed time methods. The linearity range was found to be 0.5–22.5 μg mL-1 for each method. The correlation coefficients were 0.9994 and 0.9971 for rate data and fixed time methods respectively. The proposed methods were applied successfully for the determination of CPT in pharmaceutical formulations. Statistical comparison of the results shows that there is no significant difference between the proposed and official methods.
建立了一种简便、灵敏的动态分光光度法测定制剂中卡托普利(CPT)的方法。该方法是用氯化铁氧化3-甲基-2-苯并噻唑啉酮肼盐酸盐一水合物(MBTH),然后与药物偶联形成黄绿色的产物,在395nm处吸光度最大。采用速率数据的标定方程和固定时间法计算CPT的浓度。两种方法的线性范围为0.5 ~ 22.5 μ mL-1。速率法和固定时间法的相关系数分别为0.9994和0.9971。该方法成功地应用于制剂中CPT的测定。结果的统计比较表明,所提出的方法与官方方法没有显著差异。
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引用次数: 1
期刊
International Letters of Chemistry, Physics and Astronomy
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